Intramolecular bonds resolved on a semiconductor surface

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Jarvis, Samuel P.; Rahe, Philipp; Champness, Neil R.; Kantorovich, Lev; Moriarty, Philip

2014-10-01

Noncontact atomic force microscopy (NC-AFM) is now routinely capable of obtaining submolecular resolution, readily resolving the carbon backbone structure of planar organic molecules adsorbed on metal substrates. Here we show that the same resolution may also be obtained for molecules adsorbed on a reactive semiconducting substrate. Surprisingly, this resolution is routinely obtained without the need for deliberate tip functionalization. Intriguingly, we observe two chemically distinct apex types capable of submolecular imaging. We characterize our tip apices by "inverse imaging" of the silicon adatoms of the Si (111)-7×7 surface and support our findings with detailed density functional theory (DFT) calculations. We also show that intramolecular resolution on individual molecules may be readily obtained at 78 K, rather than solely at 5 K as previously demonstrated. Our results suggest a wide range of tips may be capable of producing intramolecular contrast for molecules adsorbed on semiconductor surfaces, leading to a much broader applicability for submolecular imaging protocols.

Natural history of frozen shoulder: fact or fiction? A systematic review.

PubMed

Wong, C K; Levine, W N; Deo, K; Kesting, R S; Mercer, E A; Schram, G A; Strang, B L

2017-03-01

In 1940s, it was proposed that frozen shoulder progresses through a self-limiting natural history of painful, stiff and recovery phases, leading to full recovery without treatment. However, clinical evidence of persistent limitations lasting for years contradicts this assumption. To assess evidence for the natural history theory of frozen shoulder by examining: (1) progression through recovery phases, and (2) full resolution without treatment. MEDLINE, PubMed, EBSCO CINAHL and PEDro database searches augmented by hand searching. Cohort or randomised controlled trials with no-treatment comparison groups including adults with frozen shoulder who received no treatment and reporting range of motion, pain or function for ≥6 months. Reviewers assessed study eligibility and quality, and extracted data before reaching consensus. Limited early range-of-motion improvements and greater late improvements defined progression through recovery phases. Restoration of normal range of motion and previous function defined full resolution. Of 508 citations, 13 articles were reviewed and seven were included in this review. Low-quality evidence suggested that no treatment yielded some, but not complete, improvement in range of motion after 1 to 4 years of follow-up. No evidence supported the theory of progression through recovery phases to full resolution without treatment. On the contrary, moderate-quality evidence from three randomised controlled trials with longitudinal data demonstrated that most improvement occurred early, not late. Low-quality evidence revealed the weakness of longstanding assumptions about frozen shoulder. Contradictory evidence and a lack of supporting evidence shows that the theory of recovery phases leading to complete resolution without treatment for frozen shoulder is unfounded. Copyright © 2016 Chartered Society of Physiotherapy. Published by Elsevier Ltd. All rights reserved.

Some Fundamental Limits on SAW RFID Tag Information Capacity and Collision Resolution

NASA Technical Reports Server (NTRS)

Barton, Richard J.

2013-01-01

In this paper, we apply results from multi-user information theory to study the limits of information capacity and collision resolution for SAW RFID tags. In particular, we derive bounds on the achievable data rate per tag as a function of fundamental parameters such as tag time-bandwidth product, tag signal-to-noise ratio (SNR), and number of tags in the environment. We also discuss the implications of these bounds for tag waveform design and tag interrogation efficiency

Reformulation of Density Functional Theory for N-Representable Densities and the Resolution of the v-Representability Problem

DOE PAGES

Gonis, A.; Zhang, X. G.; Stocks, G. M.; ...

2015-10-23

Density functional theory for the case of general, N-representable densities is reformulated in terms of density functional derivatives of expectation values of operators evaluated with wave functions leading to a density, making no reference to the concept of potential. The developments provide a complete solution of the v-representability problem by establishing a mathematical procedure that determines whether a density is v-representable and in the case of an affirmative answer determines the potential (within an additive constant) as a derivative with respect to the density of a constrained search functional. It also establishes the existence of an energy functional of themore » density that, for v-representable densities, assumes its minimum value at the density describing the ground state of an interacting many-particle system. The theorems of Hohenberg and Kohn emerge as special cases of the formalism.« less

Stochastic modelling of a single ion channel: an alternating renewal approach with application to limited time resolution.

PubMed

Milne, R K; Yeo, G F; Edeson, R O; Madsen, B W

1988-04-22

Stochastic models of ion channels have been based largely on Markov theory where individual states and transition rates must be specified, and sojourn-time densities for each state are constrained to be exponential. This study presents an approach based on random-sum methods and alternating-renewal theory, allowing individual states to be grouped into classes provided the successive sojourn times in a given class are independent and identically distributed. Under these conditions Markov models form a special case. The utility of the approach is illustrated by considering the effects of limited time resolution (modelled by using a discrete detection limit, xi) on the properties of observable events, with emphasis on the observed open-time (xi-open-time). The cumulants and Laplace transform for a xi-open-time are derived for a range of Markov and non-Markov models; several useful approximations to the xi-open-time density function are presented. Numerical studies show that the effects of limited time resolution can be extreme, and also highlight the relative importance of the various model parameters. The theory could form a basis for future inferential studies in which parameter estimation takes account of limited time resolution in single channel records. Appendixes include relevant results concerning random sums and a discussion of the role of exponential distributions in Markov models.

Measuring the spatial resolution of an optical system in an undergraduate optics laboratory

NASA Astrophysics Data System (ADS)

Leung, Calvin; Donnelly, T. D.

2017-06-01

Two methods of quantifying the spatial resolution of a camera are described, performed, and compared, with the objective of designing an imaging-system experiment for students in an undergraduate optics laboratory. With the goal of characterizing the resolution of a typical digital single-lens reflex (DSLR) camera, we motivate, introduce, and show agreement between traditional test-target contrast measurements and the technique of using Fourier analysis to obtain the modulation transfer function (MTF). The advantages and drawbacks of each method are compared. Finally, we explore the rich optical physics at work in the camera system by calculating the MTF as a function of wavelength and f-number. For example, we find that the Canon 40D demonstrates better spatial resolution at short wavelengths, in accordance with scalar diffraction theory, but is not diffraction-limited, being significantly affected by spherical aberration. The experiment and data analysis routines described here can be built and written in an undergraduate optics lab setting.

Hybrid particle-continuum simulations coupling Brownian dynamics and local dynamic density functional theory.

PubMed

Qi, Shuanhu; Schmid, Friederike

2017-11-08

We present a multiscale hybrid particle-field scheme for the simulation of relaxation and diffusion behavior of soft condensed matter systems. It combines particle-based Brownian dynamics and field-based local dynamics in an adaptive sense such that particles can switch their level of resolution on the fly. The switching of resolution is controlled by a tuning function which can be chosen at will according to the geometry of the system. As an application, the hybrid scheme is used to study the kinetics of interfacial broadening of a polymer blend, and is validated by comparing the results to the predictions from pure Brownian dynamics and pure local dynamics calculations.

Graphene quantum dots with visible light absorption of the carbon core: insights from single-particle spectroscopy and first principles based theory

NASA Astrophysics Data System (ADS)

Ghosh, Siddharth; Awasthi, Manohar; Ghosh, Moumita; Seibt, Michael; Niehaus, Thomas A.

2016-12-01

Luminescent carbon nanodots (CND) are a recent addition to the family of carbon nanostructures. Interestingly, a large group of CNDs are fluorescent in the visible spectrum and possess single dipole emitters with potential applications in super-resolution microscopy, quantum information science, and optoelectronics. There is a large diversity of CND’s size as well as a strong variability of edge topology and functional groups in real samples. This hampers a direct comparison of experimental and theoretical findings that is necessary to understand the unusual photophysics of these systems. Here, we derive atomistic models of finite sized (<2.5 nm) CNDs from high resolution transmission electron microscopy (HRTEM) which are studied using approximate time-dependent density functional theory. The atomistic models are found to be primarily two-dimensional (2D) and can hence be categorised as graphene quantum dots (GQD). The GQD model structures that are presented here show excitation energies in the visible spectrum matching previous single GQD level photoluminescence studies. We also present the effect of edge hydroxyl and carboxyl functional groups on the absorption spectrum. Overall, the study reveals the atomistic origin of CNDs photoluminescence in the visible range.

Modeling shape and topology of low-resolution density maps of biological macromolecules.

PubMed Central

De-Alarcón, Pedro A; Pascual-Montano, Alberto; Gupta, Amarnath; Carazo, Jose M

2002-01-01

In the present work we develop an efficient way of representing the geometry and topology of volumetric datasets of biological structures from medium to low resolution, aiming at storing and querying them in a database framework. We make use of a new vector quantization algorithm to select the points within the macromolecule that best approximate the probability density function of the original volume data. Connectivity among points is obtained with the use of the alpha shapes theory. This novel data representation has a number of interesting characteristics, such as 1) it allows us to automatically segment and quantify a number of important structural features from low-resolution maps, such as cavities and channels, opening the possibility of querying large collections of maps on the basis of these quantitative structural features; 2) it provides a compact representation in terms of size; 3) it contains a subset of three-dimensional points that optimally quantify the densities of medium resolution data; and 4) a general model of the geometry and topology of the macromolecule (as opposite to a spatially unrelated bunch of voxels) is easily obtained by the use of the alpha shapes theory. PMID:12124252

Theory of the spatial resolution of (scanning) transmission electron microscopy in liquid water or ice layers.

PubMed

de Jonge, Niels

2018-04-01

The sample dependent spatial resolution was calculated for transmission electron microscopy (TEM) and scanning TEM (STEM) of objects (e.g., nanoparticles, proteins) embedded in a layer of liquid water or amorphous ice. The theoretical model includes elastic- and inelastic scattering, beam broadening, and chromatic aberration. Different contrast mechanisms were evaluated as function of the electron dose, the detection angle, and the sample configuration. It was found that the spatial resolution scales with the electron dose to the -1/4th power. Gold- and carbon nanoparticles were examined in the middle of water layers ranging from 0.01--10 µm thickness representing relevant classes of experiments in both materials science and biology. The optimal microscope settings differ between experimental configurations. STEM performs the best for gold nanoparticles for all layer thicknesses, while carbon is best imaged with phase-contrast TEM for thin layers but bright field STEM is preferred for thicker layers. The resolution was also calculated for a water layer enclosed between thin membranes. The influence of chromatic aberration correction for TEM was examined as well. The theory is broadly applicable to other types of materials and sample configurations. Copyright © 2018 Elsevier B.V. All rights reserved.

Probing mesoscopic crystals with electrons: One-step simultaneous inelastic and elastic scattering theory

NASA Astrophysics Data System (ADS)

Nazarov, Vladimir U.; Silkin, Vyacheslav M.; Krasovskii, Eugene E.

2017-12-01

Inelastic scattering of the medium-energy (˜10 -100 eV) electrons underlies the method of the high-resolution electron energy-loss spectroscopy (HREELS), which has been successfully used for decades to characterize pure and adsorbate-covered surfaces of solids. With the emergence of graphene and other quasi-two-dimensional (Q2D) crystals, HREELS could be expected to become the major experimental tool to study this class of materials. We, however, identify a critical flaw in the theoretical picture of the HREELS of Q2D crystals in the context of the inelastic scattering only ("energy-loss functions" formalism), in contrast to its justifiable use for bulk solids and surfaces. The shortcoming is the neglect of the elastic scattering, which we show is inseparable from the inelastic one, and which, affecting the spectra dramatically, must be taken into account for the meaningful interpretation of the experiment. With this motivation, using the time-dependent density functional theory for excitations, we build a theory of the simultaneous inelastic and elastic electron scattering at Q2D crystals. We apply this theory to HREELS of graphene, revealing an effect of the strongly coupled excitation of the π +σ plasmon and elastic diffraction resonances. Our results open a path to the theoretically interpretable study of the excitation processes in crystalline mesoscopic materials by means of HREELS, with its supreme resolution on the meV energy scale, which is far beyond the capacity of the now overwhelmingly used EELS in transmission electron microscopy.

Activity Systems and Conflict Resolution in an Online Professional Communication Course

ERIC Educational Resources Information Center

Walker, Kristin

2004-01-01

Conflicts often arise in online professional communication class discussions as students discuss sensitive ethical issues relating to the workplace. When conflicts arise in an online class, the activity system of the class has to be kept in balance for the course to continue functioning effectively. Activity theory and distributed learning theory…

Impaired Conflict Resolution and Alerting in Children with ADHD: Evidence from the Attention Network Task (ANT)

ERIC Educational Resources Information Center

Johnson, Katherine A.; Robertson, Ian H.; Barry, Edwina; Mulligan, Aisling; Daibhis, Aoife; Daly, Michael; Watchorn, Amy; Gill, Michael; Bellgrove, Mark A.

2008-01-01

Background: An important theory of attention suggests that there are three separate networks that execute discrete cognitive functions. The "alerting" network acquires and maintains an alert state, the "orienting" network selects information from sensory input and the "conflict" network resolves conflict that arises between potential responses.…

Digital focusing of OCT images based on scalar diffraction theory and information entropy.

PubMed

Liu, Guozhong; Zhi, Zhongwei; Wang, Ruikang K

2012-11-01

This paper describes a digital method that is capable of automatically focusing optical coherence tomography (OCT) en face images without prior knowledge of the point spread function of the imaging system. The method utilizes a scalar diffraction model to simulate wave propagation from out-of-focus scatter to the focal plane, from which the propagation distance between the out-of-focus plane and the focal plane is determined automatically via an image-definition-evaluation criterion based on information entropy theory. By use of the proposed approach, we demonstrate that the lateral resolution close to that at the focal plane can be recovered from the imaging planes outside the depth of field region with minimal loss of resolution. Fresh onion tissues and mouse fat tissues are used in the experiments to show the performance of the proposed method.

Problem of time: facets and Machian strategy.

PubMed

Anderson, Edward

2014-10-01

The problem of time is that "time" in each of ordinary quantum theory and general relativity are mutually incompatible notions. This causes difficulties in trying to put these two theories together to form a theory of quantum gravity. The problem of time has eight facets in canonical approaches. I clarify that all but one of these facets already occur at the classical level, and reconceptualize and re-name some of these facets as follows. The frozen formalism problem becomes temporal relationalism, the thin sandwich problem becomes configurational relationalism, via the notion of best matching. The problem of observables becomes the problem of beables, and the functional evolution problem becomes the constraint closure problem. I also outline how each of the global and multiple-choice problems of time have their own plurality of facets. This article additionally contains a local resolution to the problem of time at the conceptual level and which is actually realizable for the relational triangle and minisuperspace models. This resolution is, moreover, Machian, and has three levels: classical, semiclassical, and a combined semiclassical-histories-timeless records scheme. I end by delineating the current frontiers of this program toward resolution of the problem of time in the cases of full general relativity and of slightly inhomogeneous cosmology. © 2014 New York Academy of Sciences.

Resolution study of imaging in nanoparticle optical phantoms

NASA Astrophysics Data System (ADS)

Ortiz-Rascón, E.; Bruce, N. C.; Flores-Flores, J. O.; Sato-Berru, R.

2011-08-01

We present results of resolution and optical characterization studies of silicon dioxide nanoparticle solutions. These phantoms consist of spherical particles with a mean controlled diameter of 168 and 429 nm. The importance of this work lies in using these solutions to develop phantoms with optical properties that closely match those of human breast tissue at near-IR wavelengths, and also to compare different resolution criteria for imaging studies at these wavelengths. Characterization involves illuminating the solution with a laser beam transmitted through a recipient of known width containing the solution. Resulting intensity profiles from the light spot are measured as function of the detector position. Measured intensity profiles were fitted to the calculated profiles obtained from diffusion theory, using the method of images. Fitting results give us the absorption and transport scattering coefficients. These coefficients can be modified by changing the particle concentration of the solution. We found that these coefficients are the same order of magnitude as those of human tissue reported in published studies. The resolution study involves measuring the edge response function (ERF) for a mask embedded on the nanoparticle solutions and fitting it to the calculated ERF, obtaining the resolution for the Hebden, Sparrow and Bentzen criteria.

SIL-STED microscopy technique enhancing super-resolution of fluorescence microscopy

NASA Astrophysics Data System (ADS)

Park, No-Cheol; Lim, Geon; Lee, Won-sup; Moon, Hyungbae; Choi, Guk-Jong; Park, Young-Pil

2017-08-01

We have characterized a new type STED microscope which combines a high numerical aperture (NA) optical head with a solid immersion lens (SIL), and we call it as SIL-STED microscope. The advantage of a SIL-STED microscope is that its high NA of the SIL makes it superior to a general STED microscope in lateral resolution, thus overcoming the optical diffraction limit at the macromolecular level and enabling advanced super-resolution imaging of cell surface or cell membrane structure and function Do. This study presents the first implementation of higher NA illumination in a STED microscope limiting the fluorescence lateral resolution to about 40 nm. The refractive index of the SIL which is made of material KTaO3 is about 2.23 and 2.20 at a wavelength of 633 nm and 780 nm which are used for excitation and depletion in STED imaging, respectively. Based on the vector diffraction theory, the electric field focused by the SILSTED microscope is numerically calculated so that the numerical results of the point dispersion function of the microscope and the expected resolution could be analyzed. For further investigation, fluorescence imaging of nano size fluorescent beads is fulfilled to show improved performance of the technique.

Topological characterization of antireflective and hydrophobic rough surfaces: are random process theory and fractal modeling applicable?

NASA Astrophysics Data System (ADS)

Borri, Claudia; Paggi, Marco

2015-02-01

The random process theory (RPT) has been widely applied to predict the joint probability distribution functions (PDFs) of asperity heights and curvatures of rough surfaces. A check of the predictions of RPT against the actual statistics of numerically generated random fractal surfaces and of real rough surfaces has been only partially undertaken. The present experimental and numerical study provides a deep critical comparison on this matter, providing some insight into the capabilities and limitations in applying RPT and fractal modeling to antireflective and hydrophobic rough surfaces, two important types of textured surfaces. A multi-resolution experimental campaign using a confocal profilometer with different lenses is carried out and a comprehensive software for the statistical description of rough surfaces is developed. It is found that the topology of the analyzed textured surfaces cannot be fully described according to RPT and fractal modeling. The following complexities emerge: (i) the presence of cut-offs or bi-fractality in the power-law power-spectral density (PSD) functions; (ii) a more pronounced shift of the PSD by changing resolution as compared to what was expected from fractal modeling; (iii) inaccuracy of the RPT in describing the joint PDFs of asperity heights and curvatures of textured surfaces; (iv) lack of resolution-invariance of joint PDFs of textured surfaces in case of special surface treatments, not accounted for by fractal modeling.

High-resolution molybdenum K-edge X-ray absorption spectroscopy analyzed with time-dependent density functional theory.

PubMed

Lima, Frederico A; Bjornsson, Ragnar; Weyhermüller, Thomas; Chandrasekaran, Perumalreddy; Glatzel, Pieter; Neese, Frank; DeBeer, Serena

2013-12-28

X-ray absorption spectroscopy (XAS) is a widely used experimental technique capable of selectively probing the local structure around an absorbing atomic species in molecules and materials. When applied to heavy elements, however, the quantitative interpretation can be challenging due to the intrinsic spectral broadening arising from the decrease in the core-hole lifetime. In this work we have used high-energy resolution fluorescence detected XAS (HERFD-XAS) to investigate a series of molybdenum complexes. The sharper spectral features obtained by HERFD-XAS measurements enable a clear assignment of the features present in the pre-edge region. Time-dependent density functional theory (TDDFT) has been previously shown to predict K-pre-edge XAS spectra of first row transition metal compounds with a reasonable degree of accuracy. Here we extend this approach to molybdenum K-edge HERFD-XAS and present the necessary calibration. Modern pure and hybrid functionals are utilized and relativistic effects are accounted for using either the Zeroth Order Regular Approximation (ZORA) or the second order Douglas-Kroll-Hess (DKH2) scalar relativistic approximations. We have found that both the predicted energies and intensities are in excellent agreement with experiment, independent of the functional used. The model chosen to account for relativistic effects also has little impact on the calculated spectra. This study provides an important calibration set for future applications of molybdenum HERFD-XAS to complex catalytic systems.

Topological resolution of gauge theory singularities

NASA Astrophysics Data System (ADS)

Saracco, Fabio; Tomasiello, Alessandro; Torroba, Gonzalo

2013-08-01

Some gauge theories with Coulomb branches exhibit singularities in perturbation theory, which are usually resolved by nonperturbative physics. In string theory this corresponds to the resolution of timelike singularities near the core of orientifold planes by effects from F or M theory. We propose a new mechanism for resolving Coulomb branch singularities in three-dimensional gauge theories, based on Chern-Simons interactions. This is illustrated in a supersymmetric SU(2) Yang-Mills-Chern-Simons theory. We calculate the one-loop corrections to the Coulomb branch of this theory and find a result that interpolates smoothly between the high-energy metric (that would exhibit the singularity) and a regular singularity-free low-energy result. We suggest possible applications to singularity resolution in string theory and speculate a relationship to a similar phenomenon for the orientifold six-plane in massive IIA supergravity.

Optimal apodization design for medical ultrasound using constrained least squares part I: theory.

PubMed

Guenther, Drake A; Walker, William F

2007-02-01

Aperture weighting functions are critical design parameters in the development of ultrasound systems because beam characteristics affect the contrast and point resolution of the final output image. In previous work by our group, we developed a metric that quantifies a broadband imaging system's contrast resolution performance. We now use this metric to formulate a novel general ultrasound beamformer design method. In our algorithm, we use constrained least squares (CLS) techniques and a linear algebra formulation to describe the system point spread function (PSF) as a function of the aperture weightings. In one approach, we minimize the energy of the PSF outside a certain boundary and impose a linear constraint on the aperture weights. In a second approach, we minimize the energy of the PSF outside a certain boundary while imposing a quadratic constraint on the energy of the PSF inside the boundary. We present detailed analysis for an arbitrary ultrasound imaging system and discuss several possible applications of the CLS techniques, such as designing aperture weightings to maximize contrast resolution and improve the system depth of field.

Optimizing the performance of dual-axis confocal microscopes via Monte-Carlo scattering simulations and diffraction theory.

PubMed

Chen, Ye; Liu, Jonathan T C

2013-06-01

Dual-axis confocal (DAC) microscopy has been found to exhibit superior rejection of out-of-focus and multiply scattered background light compared to conventional single-axis confocal microscopy. DAC microscopes rely on the use of separated illumination and collection beam paths that focus and intersect at a single focal volume (voxel) within tissue. While it is generally recognized that the resolution and contrast of a DAC microscope depends on both the crossing angle of the DAC beams, 2θ, and the focusing numerical aperture of the individual beams, α, a detailed study to investigate these dependencies has not been performed. Contrast and resolution are considered as two main criteria to assess the performance of a point-scanned DAC microscope (DAC-PS) and a line-scanned DAC microscope (DAC-LS) as a function of θ and α. The contrast and resolution of these designs are evaluated by Monte-Carlo scattering simulations and diffraction theory calculations, respectively. These results can be used for guiding the optimal designs of DAC-PS and DAC-LS microscopes.

Self-organized Sr leads to solid state twinning in nano-scaled eutectic Si phase

PubMed Central

Albu, M.; Pal, A.; Gspan, C.; Picu, R. C.; Hofer, F.; Kothleitner, G.

2016-01-01

A new mechanism for twin nucleation in the eutectic Al-Si alloy with trace Sr impurities is proposed. Observations made by sub-angstrom resolution scanning transmission electron microscopy and X-ray probing proved the presence of <110> Sr columns located preferentially at twin boundaries. Density functional theory simulations indicate that Sr atoms bind in the Si lattice only along the <110> direction, with preferential positions at first and second nearest neighbors for interstitial and substitutional Sr, respectively. Density functional theory total energy calculations confirm that twin nucleation at Sr columns is energetically favorable. Hence, twins may nucleate in Si precipitates after solidification, which provides a different perspective to the currently accepted mechanism which suggests twin formation during precipitate growth. PMID:27527789

Self-organized Sr leads to solid state twinning in nano-scaled eutectic Si phase

NASA Astrophysics Data System (ADS)

Albu, M.; Pal, A.; Gspan, C.; Picu, R. C.; Hofer, F.; Kothleitner, G.

2016-08-01

A new mechanism for twin nucleation in the eutectic Al-Si alloy with trace Sr impurities is proposed. Observations made by sub-angstrom resolution scanning transmission electron microscopy and X-ray probing proved the presence of <110> Sr columns located preferentially at twin boundaries. Density functional theory simulations indicate that Sr atoms bind in the Si lattice only along the <110> direction, with preferential positions at first and second nearest neighbors for interstitial and substitutional Sr, respectively. Density functional theory total energy calculations confirm that twin nucleation at Sr columns is energetically favorable. Hence, twins may nucleate in Si precipitates after solidification, which provides a different perspective to the currently accepted mechanism which suggests twin formation during precipitate growth.

Vacancy-mediated fcc/bcc phase separation in Fe1 -xNix ultrathin films

NASA Astrophysics Data System (ADS)

Menteş, T. O.; Stojić, N.; Vescovo, E.; Ablett, J. M.; Niño, M. A.; Locatelli, A.

2016-08-01

The phase separation occurring in Fe-Ni thin films near the Invar composition is studied by using high-resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 ∘C ,Fe0.70Ni0.30 films on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the diffusing species in forming the chemical heterogeneity. The experimentally determined energy barrier of 1.59 ±0.09 eV is identified as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separation process is attributed to vacancy creation without interstitials.

An fMRI Study of the Social Competition in Healthy Subjects

ERIC Educational Resources Information Center

Polosan, M.; Baciu, M.; Cousin, E.; Perrone, M.; Pichat, C.; Bougerol, T.

2011-01-01

Social interaction requires the ability to infer another person's mental state (Theory of Mind, ToM) and also executive functions. This fMRI study aimed to identify the cerebral correlates activated by ToM during a specific social interaction, the human-human competition. In this framework, we tested a conflict resolution task (Stroop) adapted to…

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields.

PubMed

Klinkusch, Stefan; Tremblay, Jean Christophe

2016-05-14

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electron ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.

Resolution-of-identity stochastic time-dependent configuration interaction for dissipative electron dynamics in strong fields

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

Klinkusch, Stefan; Tremblay, Jean Christophe

In this contribution, we introduce a method for simulating dissipative, ultrafast many-electron dynamics in intense laser fields. The method is based on the norm-conserving stochastic unraveling of the dissipative Liouville-von Neumann equation in its Lindblad form. The N-electron wave functions sampling the density matrix are represented in the basis of singly excited configuration state functions. The interaction with an external laser field is treated variationally and the response of the electronic density is included to all orders in this basis. The coupling to an external environment is included via relaxation operators inducing transition between the configuration state functions. Single electronmore » ionization is represented by irreversible transition operators from the ionizing states to an auxiliary continuum state. The method finds its efficiency in the representation of the operators in the interaction picture, where the resolution-of-identity is used to reduce the size of the Hamiltonian eigenstate basis. The zeroth-order eigenstates can be obtained either at the configuration interaction singles level or from a time-dependent density functional theory reference calculation. The latter offers an alternative to explicitly time-dependent density functional theory which has the advantage of remaining strictly valid for strong field excitations while improving the description of the correlation as compared to configuration interaction singles. The method is tested on a well-characterized toy system, the excitation of the low-lying charge transfer state in LiCN.« less

Digital focusing of OCT images based on scalar diffraction theory and information entropy

PubMed Central

Liu, Guozhong; Zhi, Zhongwei; Wang, Ruikang K.

2012-01-01

This paper describes a digital method that is capable of automatically focusing optical coherence tomography (OCT) en face images without prior knowledge of the point spread function of the imaging system. The method utilizes a scalar diffraction model to simulate wave propagation from out-of-focus scatter to the focal plane, from which the propagation distance between the out-of-focus plane and the focal plane is determined automatically via an image-definition-evaluation criterion based on information entropy theory. By use of the proposed approach, we demonstrate that the lateral resolution close to that at the focal plane can be recovered from the imaging planes outside the depth of field region with minimal loss of resolution. Fresh onion tissues and mouse fat tissues are used in the experiments to show the performance of the proposed method. PMID:23162717

Topological resolution of gauge theory singularities

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

Saracco, Fabio; Tomasiello, Alessandro; Torroba, Gonzalo

2013-08-21

Some gauge theories with Coulomb branches exhibit singularities in perturbation theory, which are usually resolved by nonperturbative physics. In string theory this corresponds to the resolution of timelike singularities near the core of orientifold planes by effects from F or M theory. We propose a new mechanism for resolving Coulomb branch singularities in three-dimensional gauge theories, based on Chern-Simons interactions. This is illustrated in a supersymmetric S U ( 2 ) Yang-Mills-Chern-Simons theory. We calculate the one-loop corrections to the Coulomb branch of this theory and find a result that interpolates smoothly between the high-energy metric (that would exhibit themore » singularity) and a regular singularity-free low-energy result. We suggest possible applications to singularity resolution in string theory and speculate a relationship to a similar phenomenon for the orientifold six-plane in massive IIA supergravity.« less

[Structural analysis of the functional status of the brain as affected by bemethyl using pattern recognition theory].

PubMed

Bobkov, Iu G; Machula, A I; Morozov, Iu I; Dvalishvili, E G

1987-11-01

Evoked visual potentials in associated, parietal and second somatosensory zones of the neocortex were analysed in trained cats using implanted electrodes. The influence of bemethyl on the structure of behavioral reactions was analysed using theoretical methods of perceptual images, particularly the method of cluster analysis. Bemethyl was shown to increase the level of interaction between the functional elements of the system, leading to a more stable resolution of problems facing the system, as compared to the initial state.

Paradox of pattern separation and adult neurogenesis: A dual role for new neurons balancing memory resolution and robustness.

PubMed

Johnston, Stephen T; Shtrahman, Matthew; Parylak, Sarah; Gonçalves, J Tiago; Gage, Fred H

2016-03-01

Hippocampal adult neurogenesis is thought to subserve pattern separation, the process by which similar patterns of neuronal inputs are transformed into distinct neuronal representations, permitting the discrimination of highly similar stimuli in hippocampus-dependent tasks. However, the mechanism by which immature adult-born dentate granule neurons cells (abDGCs) perform this function remains unknown. Two theories of abDGC function, one by which abDGCs modulate and sparsify activity in the dentate gyrus and one by which abDGCs act as autonomous coding units, are generally suggested to be mutually exclusive. This review suggests that these two mechanisms work in tandem to dynamically regulate memory resolution while avoiding memory interference and maintaining memory robustness. Copyright © 2015 Elsevier Inc. All rights reserved.

A Universal Intervention Program Increases Ethnic-Racial Identity Exploration and Resolution to Predict Adolescent Psychosocial Functioning One Year Later.

PubMed

Umaña-Taylor, Adriana J; Kornienko, Olga; Douglass Bayless, Sara; Updegraff, Kimberly A

2018-01-01

Ethnic-racial identity formation represents a key developmental task that is especially salient during adolescence and has been associated with many indices of positive adjustment. The Identity Project intervention, which targeted ethnic-racial identity exploration and resolution, was designed based on the theory that program-induced changes in ethnic-racial identity would lead to better psychosocial adjustment (e.g., global identity cohesion, self-esteem, mental health, academic achievement). Adolescents (N =215; Mage =15.02, SD =.68; 50% female) participated in a small-scale randomized control trial with an attention control group. A cascading mediation model was tested using pre-test and three follow-up assessments (12, 18, and 67 weeks after baseline). The program led to increases in exploration, subsequent increases in resolution and, in turn, higher global identity cohesion, higher self-esteem, lower depressive symptoms, and better grades. Results support the notion that increasing adolescents' ethnic-racial identity can promote positive psychosocial functioning among youth.

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

NASA Astrophysics Data System (ADS)

Pei, J. C.; Fann, G. I.; Harrison, R. J.; Nazarewicz, W.; Shi, Yue; Thornton, S.

2014-08-01

Background: Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, are all characterized by large sizes and complex topologies in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. Purpose: To describe complex superfluid many-fermion systems, we introduce an adaptive pseudospectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. Methods: The numerical method is based on the multi-resolution and computational harmonic analysis techniques with a multi-wavelet basis. The application of state-of-the-art parallel programming techniques include sophisticated object-oriented templates which parse the high-level code into distributed parallel tasks with a multi-thread task queue scheduler for each multi-core node. The internode communications are asynchronous. The algorithm is variational and is capable of solving coupled complex-geometric systems of equations adaptively, with functional and boundary constraints, in a finite spatial domain of very large size, limited by existing parallel computer memory. For smooth functions, user-defined finite precision is guaranteed. Results: The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver madness-hfb is benchmarked against a two-dimensional coordinate-space solver hfb-ax that is based on the B-spline technique and a three-dimensional solver hfodd that is based on the harmonic-oscillator basis expansion. Several examples are considered, including the self-consistent HFB problem for spin-polarized trapped cold fermions and the Skyrme-Hartree-Fock (+BCS) problem for triaxial deformed nuclei. Conclusions: The new madness-hfb framework has many attractive features when applied to nuclear and atomic problems involving many-particle superfluid systems. Of particular interest are weakly bound nuclear configurations close to particle drip lines, strongly elongated and dinuclear configurations such as those present in fission and heavy-ion fusion, and exotic pasta phases that appear in neutron star crust.

The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

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

Bykov, Dmytro; Kristensen, Kasper; Kjærgaard, Thomas

We report an implementation of the molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory (DEC-RI-MP2). The new DEC-RI-MP2 gradient method combines the precision control as well as the linear-scaling and massively parallel features of the DEC scheme with efficient evaluations of the gradient contributions using the RI approximation. We further demonstrate that the DEC-RI-MP2 gradient method is capable of calculating molecular gradients for very large molecular systems. A test set of supramolecular complexes containing up to 158 atoms and 1960 contracted basis functions has been employed to demonstrate the general applicability of the DEC-RI-MP2 methodmore » and to analyze the errors of the DEC approximation. Moreover, the test set contains molecules of complicated electronic structures and is thus deliberately chosen to stress test the DEC-RI-MP2 gradient implementation. Additionally, as a showcase example the full molecular gradient for insulin (787 atoms and 7604 contracted basis functions) has been evaluated.« less

Distinct regions of right temporo-parietal junction are selective for theory of mind and exogenous attention.

PubMed

Scholz, Jonathan; Triantafyllou, Christina; Whitfield-Gabrieli, Susan; Brown, Emery N; Saxe, Rebecca

2009-01-01

In functional magnetic resonance imaging (fMRI) studies, a cortical region in the right temporo-parietal junction (RTPJ) is recruited when participants read stories about people's thoughts ('Theory of Mind'). Both fMRI and lesion studies suggest that a region near the RTPJ is associated with attentional reorienting in response to an unexpected stimulus. Do Theory of Mind and attentional reorienting recruit a single population of neurons, or are there two neighboring but distinct neural populations in the RTPJ? One recent study compared these activations, and found evidence consistent with a single common region. However, the apparent overlap may have been due to the low resolution of the previous technique. We tested this hypothesis using a high-resolution protocol, within-subjects analyses, and more powerful statistical methods. Strict conjunction analyses revealed that the area of overlap was small and on the periphery of each activation. In addition, a bootstrap analysis identified a reliable 6-10 mm spatial displacement between the peak activations of the two tasks; the same magnitude and direction of displacement was observed in within-subjects comparisons. In all, these results suggest that there are neighboring but distinct regions within the RTPJ implicated in Theory of Mind and orienting attention.

Mixed-linker UiO-66: structure-property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations.

PubMed

Taddei, Marco; Tiana, Davide; Casati, Nicola; van Bokhoven, Jeroen A; Smit, Berend; Ranocchiari, Marco

2017-01-04

The use of mixed-linker metal-organic frameworks (MIXMOFs) is one of the most effective strategies to modulate the physical-chemical properties of MOFs without affecting the overall crystal structure. In many instances, MIXMOFs have been recognized as solid solutions, with random distribution of ligands, in agreement with the empirical rule known as Vegard's law. In this work, we have undertaken a study combining high-resolution powder X-ray diffraction (HR-PXRD) and density functional theory (DFT) calculations with the aim of understanding the reasons why UiO-66-based amino- and bromo-functionalized MIXMOFs (MIXUiO-66) undergo cell expansion obeying Vegard's law and how this behaviour is related to their physical-chemical properties. DFT calculations predict that the unit cell in amino-functionalized UiO-66 experiences only minor expansion as a result of steric effects, whereas major modification to the electronic features of the framework leads to weaker metal-linker interaction and consequently to the loss of stability at higher degrees of functionalization. For bromo-functionalized UiO-66, steric repulsion due to the size of bromine yields a large cell expansion, but the electronic features remain very similar to pristine UiO-66, preserving the stability of the framework upon functionalization. MIXUiO-66 obtained by either direct synthesis or by post-synthetic exchange shows Vegard-like behaviour, suggesting that both preparation methods yield solid solutions, but the thermal stability and the textural properties of the post-synthetic exchanged materials do not display a clear dependence on the chemical composition, as observed for the MOFs obtained by direct synthesis.

Vacancy-mediated fcc/bcc phase separation in Fe 1-xNi x ultrathin films

DOE PAGES

Mentes, T. O.; Stojic, N.; Vescovo, E.; ...

2016-08-01

The phase separation occurring in Fe-Ni thin lms near the Invar composition is studied by using high resolution spectromicroscopy techniques and density functional theory calculations. Annealed at temperatures around 300 C, Fe 0.70Ni 0.30 lms on W(110) break into micron-sized bcc and fcc domains with compositions in agreement with the bulk Fe-Ni phase diagram. Ni is found to be the di using species in forming the chemical heterogeneity. The experimentally-determined energy barrier of 1.59 0.09 eV is identi ed as the vacancy formation energy via density functional theory calculations. Thus, the principal role of the surface in the phase separationmore » process is attributed to vacancy creation without interstitials.« less

Semi-empirical and phenomenological instrument functions for the scanning tunneling microscope

NASA Astrophysics Data System (ADS)

Feuchtwang, T. E.; Cutler, P. H.; Notea, A.

1988-08-01

Recent progress in the development of a convenient algorithm for the determination of a quantitative local density of states (LDOS) of the sample, from data measured in the STM, is reviewd. It is argued that the sample LDOS strikes a good balance between the information content of a surface characteristic and effort required to obtain it experimentally. Hence, procedures to determine the sample LDOS as directly and as tip-model independently as possible are emphasized. The solution of the STM's "inverse" problem in terms of novel versions of the instrument (or Green) function technique is considered in preference to the well known, more direct solutions. Two types of instrument functions are considered: Approximations of the basic tip-instrument function obtained from the transfer Hamiltonian theory of the STM-STS. And, phenomenological instrument functions devised as a systematic scheme for semi-empirical first order corrections of "ideal" models. The instrument function, in this case, describes the corrections as the response of an independent component of the measuring apparatus inserted between the "ideal" instrument and the measured data. This linear response theory of measurement is reviewed and applied. A procedure for the estimation of the consistency of the model and the systematic errors due to the use of an approximate instrument function is presented. The independence of the instrument function techniques from explicit microscopic models of the tip is noted. The need for semi-empirical, as opposed to strictly empirical or analytical determination of the instrument function is discussed. The extension of the theory to the scanning tunneling spectrometer is noted, as well as its use in a theory of resolution.

A novel super-resolution camera model

NASA Astrophysics Data System (ADS)

Shao, Xiaopeng; Wang, Yi; Xu, Jie; Wang, Lin; Liu, Fei; Luo, Qiuhua; Chen, Xiaodong; Bi, Xiangli

2015-05-01

Aiming to realize super resolution(SR) to single image and video reconstruction, a super resolution camera model is proposed for the problem that the resolution of the images obtained by traditional cameras behave comparatively low. To achieve this function we put a certain driving device such as piezoelectric ceramics in the camera. By controlling the driving device, a set of continuous low resolution(LR) images can be obtained and stored instantaneity, which reflect the randomness of the displacements and the real-time performance of the storage very well. The low resolution image sequences have different redundant information and some particular priori information, thus it is possible to restore super resolution image factually and effectively. The sample method is used to derive the reconstruction principle of super resolution, which analyzes the possible improvement degree of the resolution in theory. The super resolution algorithm based on learning is used to reconstruct single image and the variational Bayesian algorithm is simulated to reconstruct the low resolution images with random displacements, which models the unknown high resolution image, motion parameters and unknown model parameters in one hierarchical Bayesian framework. Utilizing sub-pixel registration method, a super resolution image of the scene can be reconstructed. The results of 16 images reconstruction show that this camera model can increase the image resolution to 2 times, obtaining images with higher resolution in currently available hardware levels.

Analytical description of high-aperture STED resolution with 0–2π vortex phase modulation

PubMed Central

Xie, Hao; Liu, Yujia; Jin, Dayong; Santangelo, Philip J.; Xi, Peng

2014-01-01

Stimulated emission depletion (STED) can achieve optical superresolution, with the optical diffraction limit broken by the suppression on the periphery of the fluorescent focal spot. Previously, it is generally experimentally accepted that there exists an inverse square root relationship with the STED power and the resolution, but with arbitrary coefficients in expression. In this paper, we have removed the arbitrary coefficients by exploring the relationship between the STED power and the achievable resolution from vector optical theory for the widely used 0–2π vortex phase modulation. Electromagnetic fields of the focal region of a high numerical aperture objective are calculated and approximated into polynomials of radius in the focal plane, and analytical expression of resolution as a function of the STED intensity has been derived. As a result, the resolution can be estimated directly from the measurement of the saturation power of the dye and the STED power applied in the region of high STED power. PMID:24323224

Potential Functions and the Characterization of Economics-Based Information

NASA Astrophysics Data System (ADS)

Haven, Emmanuel

2015-10-01

The formulation of quantum mechanics as a diffusion process by Nelson (Phys Rev 150:1079-1085, 1966) provides for an interesting approach on how we may transit from classical mechanics into quantum mechanics. Besides the presence of the real potential function, another type of potential function (often denoted as `quantum potential') forms an intrinsic part of this theory. In this paper we attempt to show how both types of potential functions can have a use in a resolutely macroscopic context like financial asset pricing. We are particularly interested in uncovering how the `quantum potential' can add to the economics-based relevant information which is already supplied by the real potential function.

Aperture synthesis for microwave radiometers in space

NASA Technical Reports Server (NTRS)

Levine, D. M.; Good, J. C.

1983-01-01

A technique is described for obtaining passive microwave measurements from space with high spatial resolution for remote sensing applications. The technique involves measuring the product of the signal from pairs of antennas at many different antenna spacings, thereby mapping the correlation function of antenna voltage. The intensity of radiation at the source can be obtained from the Fourier transform of this correlation function. Theory is presented to show how the technique can be applied to large extended sources such as the Earth when observed from space. Details are presented for a system with uniformly spaced measurements.

Multiscale time-dependent density functional theory: Demonstration for plasmons.

PubMed

Jiang, Jiajian; Abi Mansour, Andrew; Ortoleva, Peter J

2017-08-07

Plasmon properties are of significant interest in pure and applied nanoscience. While time-dependent density functional theory (TDDFT) can be used to study plasmons, it becomes impractical for elucidating the effect of size, geometric arrangement, and dimensionality in complex nanosystems. In this study, a new multiscale formalism that addresses this challenge is proposed. This formalism is based on Trotter factorization and the explicit introduction of a coarse-grained (CG) structure function constructed as the Weierstrass transform of the electron wavefunction. This CG structure function is shown to vary on a time scale much longer than that of the latter. A multiscale propagator that coevolves both the CG structure function and the electron wavefunction is shown to bring substantial efficiency over classical propagators used in TDDFT. This efficiency follows from the enhanced numerical stability of the multiscale method and the consequence of larger time steps that can be used in a discrete time evolution. The multiscale algorithm is demonstrated for plasmons in a group of interacting sodium nanoparticles (15-240 atoms), and it achieves improved efficiency over TDDFT without significant loss of accuracy or space-time resolution.

Do All O Stars Form in Star Clusters?

NASA Astrophysics Data System (ADS)

Weidner, C.; Gvaramadze, V. V.; Kroupa, P.; Pflamm-Altenburg, J.

The question whether or not massive stars can form in isolation or only in star clusters is of great importance for the theory of (massive) star formation as well as for the stellar initial mass function of whole galaxies (IGIMF-theory). While a seemingly easy question it is rather difficult to answer. Several physical processes (e.g. star-loss due to stellar dynamics or gas expulsion) and observational limitations (e.g. dust obscuration of young clusters, resolution) pose severe challenges to answer this question. In this contribution we will present the current arguments in favour and against the idea that all O stars form in clusters.

Neural activity in the hippocampus during conflict resolution.

PubMed

Sakimoto, Yuya; Okada, Kana; Hattori, Minoru; Takeda, Kozue; Sakata, Shogo

2013-01-15

This study examined configural association theory and conflict resolution models in relation to hippocampal neural activity during positive patterning tasks. According to configural association theory, the hippocampus is important for responses to compound stimuli in positive patterning tasks. In contrast, according to the conflict resolution model, the hippocampus is important for responses to single stimuli in positive patterning tasks. We hypothesized that if configural association theory is applicable, and not the conflict resolution model, the hippocampal theta power should be increased when compound stimuli are presented. If, on the other hand, the conflict resolution model is applicable, but not configural association theory, then the hippocampal theta power should be increased when single stimuli are presented. If both models are valid and applicable in the positive patterning task, we predict that the hippocampal theta power should be increased by presentation of both compound and single stimuli during the positive patterning task. To examine our hypotheses, we measured hippocampal theta power in rats during a positive patterning task. The results showed that hippocampal theta power increased during the presentation of a single stimulus, but did not increase during the presentation of a compound stimulus. This finding suggests that the conflict resolution model is more applicable than the configural association theory for describing neural activity during positive patterning tasks. Copyright © 2012 Elsevier B.V. All rights reserved.

Computation of distribution of minimum resolution for log-normal distribution of chromatographic peak heights.

PubMed

Davis, Joe M

2011-10-28

General equations are derived for the distribution of minimum resolution between two chromatographic peaks, when peak heights in a multi-component chromatogram follow a continuous statistical distribution. The derivation draws on published theory by relating the area under the distribution of minimum resolution to the area under the distribution of the ratio of peak heights, which in turn is derived from the peak-height distribution. Two procedures are proposed for the equations' numerical solution. The procedures are applied to the log-normal distribution, which recently was reported to describe the distribution of component concentrations in three complex natural mixtures. For published statistical parameters of these mixtures, the distribution of minimum resolution is similar to that for the commonly assumed exponential distribution of peak heights used in statistical-overlap theory. However, these two distributions of minimum resolution can differ markedly, depending on the scale parameter of the log-normal distribution. Theory for the computation of the distribution of minimum resolution is extended to other cases of interest. With the log-normal distribution of peak heights as an example, the distribution of minimum resolution is computed when small peaks are lost due to noise or detection limits, and when the height of at least one peak is less than an upper limit. The distribution of minimum resolution shifts slightly to lower resolution values in the first case and to markedly larger resolution values in the second one. The theory and numerical procedure are confirmed by Monte Carlo simulation. Copyright © 2011 Elsevier B.V. All rights reserved.

Ultra-high resolution electron microscopy

DOE PAGES

Oxley, Mark P.; Lupini, Andrew R.; Pennycook, Stephen J.

2016-12-23

The last two decades have seen dramatic advances in the resolution of the electron microscope brought about by the successful correction of lens aberrations that previously limited resolution for most of its history. Here we briefly review these advances, the achievement of sub-Ångstrom resolution and the ability to identify individual atoms, their bonding configurations and even their dynamics and diffusion pathways. We then present a review of the basic physics of electron scattering, lens aberrations and their correction, and an approximate imaging theory for thin crystals which provides physical insight into the various different imaging modes. Then we proceed tomore » describe a more exact imaging theory starting from Yoshioka’s formulation and covering full image simulation methods using Bloch waves, the multislice formulation and the frozen phonon/quantum excitation of phonons models. Delocalization of inelastic scattering has become an important limiting factor at atomic resolution. We therefore discuss this issue extensively, showing how the full-width-half-maximum is the appropriate measure for predicting image contrast, but the diameter containing 50% of the excitation is an important measure of the range of the interaction. These two measures can differ by a factor of 5, are not a simple function of binding energy, and full image simulations are required to match to experiment. The Z-dependence of annular dark field images is also discussed extensively, both for single atoms and for crystals, and we show that temporal incoherence must be included accurately if atomic species are to be identified through matching experimental intensities to simulations. Finally we mention a few promising directions for future investigation.« less

Conflict and coordination in the provision of public goods: a conceptual analysis of continuous and step-level games.

PubMed

Abele, Susanne; Stasser, Garold; Chartier, Christopher

2010-11-01

Conflicts between individual and collective interests are ubiquitous in social life. Experimental studies have investigated the resolution of such conflicts using public goods games with either continuous or step-level payoff functions. Game theory and social interdependence theory identify consequential differences between these two types of games. Continuous function games are prime examples of social dilemmas because they always contain a conflict between individual and collective interests, whereas step-level games can be construed as social coordination games. Step-level games often provide opportunities for coordinated solutions that benefit both the collective and the individuals. For this and other reasons, the authors conclude that one cannot safely generalize results obtained from step-level to continuous-form games (or vice versa). Finally, the authors identify specific characteristics of the payoff function in public goods games that conceptually mark the transition from a pure dilemma to a coordination problem nested within a dilemma.

On the role of general system theory for functional neuroimaging.

PubMed

Stephan, Klaas Enno

2004-12-01

One of the most important goals of neuroscience is to establish precise structure-function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure-function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure-function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples.

On the role of general system theory for functional neuroimaging

PubMed Central

Stephan, Klaas Enno

2004-01-01

One of the most important goals of neuroscience is to establish precise structure–function relationships in the brain. Since the 19th century, a major scientific endeavour has been to associate structurally distinct cortical regions with specific cognitive functions. This was traditionally accomplished by correlating microstructurally defined areas with lesion sites found in patients with specific neuropsychological symptoms. Modern neuroimaging techniques with high spatial resolution have promised an alternative approach, enabling non-invasive measurements of regionally specific changes of brain activity that are correlated with certain components of a cognitive process. Reviewing classic approaches towards brain structure–function relationships that are based on correlational approaches, this article argues that these approaches are not sufficient to provide an understanding of the operational principles of a dynamic system such as the brain but must be complemented by models based on general system theory. These models reflect the connectional structure of the system under investigation and emphasize context-dependent couplings between the system elements in terms of effective connectivity. The usefulness of system models whose parameters are fitted to measured functional imaging data for testing hypotheses about structure–function relationships in the brain and their potential for clinical applications is demonstrated by several empirical examples. PMID:15610393

Effects of the local structure dependence of evaporation fields on field evaporation behavior

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

Yao, Lan; Marquis, Emmanuelle A., E-mail: emarq@umich.edu; Withrow, Travis

2015-12-14

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit formore » spatial resolution.« less

Efficient generalized cross-validation with applications to parametric image restoration and resolution enhancement.

PubMed

Nguyen, N; Milanfar, P; Golub, G

2001-01-01

In many image restoration/resolution enhancement applications, the blurring process, i.e., point spread function (PSF) of the imaging system, is not known or is known only to within a set of parameters. We estimate these PSF parameters for this ill-posed class of inverse problem from raw data, along with the regularization parameters required to stabilize the solution, using the generalized cross-validation method (GCV). We propose efficient approximation techniques based on the Lanczos algorithm and Gauss quadrature theory, reducing the computational complexity of the GCV. Data-driven PSF and regularization parameter estimation experiments with synthetic and real image sequences are presented to demonstrate the effectiveness and robustness of our method.

Atom-counting in High Resolution Electron Microscopy:TEM or STEM - That's the question.

PubMed

Gonnissen, J; De Backer, A; den Dekker, A J; Sijbers, J; Van Aert, S

2017-03-01

In this work, a recently developed quantitative approach based on the principles of detection theory is used in order to determine the possibilities and limitations of High Resolution Scanning Transmission Electron Microscopy (HR STEM) and HR TEM for atom-counting. So far, HR STEM has been shown to be an appropriate imaging mode to count the number of atoms in a projected atomic column. Recently, it has been demonstrated that HR TEM, when using negative spherical aberration imaging, is suitable for atom-counting as well. The capabilities of both imaging techniques are investigated and compared using the probability of error as a criterion. It is shown that for the same incoming electron dose, HR STEM outperforms HR TEM under common practice standards, i.e. when the decision is based on the probability function of the peak intensities in HR TEM and of the scattering cross-sections in HR STEM. If the atom-counting decision is based on the joint probability function of the image pixel values, the dependence of all image pixel intensities as a function of thickness should be known accurately. Under this assumption, the probability of error may decrease significantly for atom-counting in HR TEM and may, in theory, become lower as compared to HR STEM under the predicted optimal experimental settings. However, the commonly used standard for atom-counting in HR STEM leads to a high performance and has been shown to work in practice. Copyright © 2017 Elsevier B.V. All rights reserved.

High-resolution remotely sensed small target detection by imitating fly visual perception mechanism.

PubMed

Huang, Fengchen; Xu, Lizhong; Li, Min; Tang, Min

2012-01-01

The difficulty and limitation of small target detection methods for high-resolution remote sensing data have been a recent research hot spot. Inspired by the information capture and processing theory of fly visual system, this paper endeavors to construct a characterized model of information perception and make use of the advantages of fast and accurate small target detection under complex varied nature environment. The proposed model forms a theoretical basis of small target detection for high-resolution remote sensing data. After the comparison of prevailing simulation mechanism behind fly visual systems, we propose a fly-imitated visual system method of information processing for high-resolution remote sensing data. A small target detector and corresponding detection algorithm are designed by simulating the mechanism of information acquisition, compression, and fusion of fly visual system and the function of pool cell and the character of nonlinear self-adaption. Experiments verify the feasibility and rationality of the proposed small target detection model and fly-imitated visual perception method.

Nonrelativistic Conformed Symmetry in 2 + 1 Dimensional Field Theory.

NASA Astrophysics Data System (ADS)

Bergman, Oren

This thesis is devoted to the study of conformal invariance and its breaking in non-relativistic field theories. It is a well known feature of relativistic field theory that theories which are conformally invariant at the classical level can acquire a conformal anomaly upon quantization and renormalization. The anomaly appears through the introduction of an arbitrary, but dimensionful, renormalization scale. One does not usually associate the concepts of renormalization and anomaly with nonrelativistic quantum mechanics, but there are a few examples where these concepts are useful. The most well known case is the two-dimensional delta -function potential. In two dimensions the delta-function scales like the kinetic term of the Hamiltonian, and therefore the problem is classically conformally invariant. Another example of classical conformal invariance is the famous Aharonov-Bohm (AB) problem. In that case each partial wave sees a 1/r^2 potential. We use the second quantized formulation of these problems, namely the nonrelativistic field theories, to compute Green's functions and derive the conformal anomaly. In the case of the AB problem we also solve an old puzzle, namely how to reproduce the result of Aharonov and Bohm in perturbation theory. The thesis is organized in the following manner. Chapter 1 is an introduction to nonrelativistic field theory, nonrelativistic conformal invariance, contact interactions and the AB problem. In Chapter 2 we discuss nonrelativistic scalar field theory, and how its quantization produces the anomaly. Chapter 3 is devoted to the AB problem, and the resolution of the perturbation puzzle. In Chapter 4 we generalize the discussion of Chapter 3 to particles carrying nonabelian charges. The structure of the nonabelian theory is much richer, and deserves a separate discussion. We also comment on the issues of forward scattering and single -valuedness of wavefunctions, which are important for Chapter 3 as well. (Copies available exclusively from MIT Libraries, Rm. 14-0551, Cambridge, MA 02139-4307. Ph. 617-253-5668; Fax 617-253-1690.).

Fermion-number violation in regularizations that preserve fermion-number symmetry

NASA Astrophysics Data System (ADS)

Golterman, Maarten; Shamir, Yigal

2003-01-01

There exist both continuum and lattice regularizations of gauge theories with fermions which preserve chiral U(1) invariance (“fermion number”). Such regularizations necessarily break gauge invariance but, in a covariant gauge, one recovers gauge invariance to all orders in perturbation theory by including suitable counterterms. At the nonperturbative level, an apparent conflict then arises between the chiral U(1) symmetry of the regularized theory and the existence of ’t Hooft vertices in the renormalized theory. The only possible resolution of the paradox is that the chiral U(1) symmetry is broken spontaneously in the enlarged Hilbert space of the covariantly gauge-fixed theory. The corresponding Goldstone pole is unphysical. The theory must therefore be defined by introducing a small fermion-mass term that breaks explicitly the chiral U(1) invariance and is sent to zero after the infinite-volume limit has been taken. Using this careful definition (and a lattice regularization) for the calculation of correlation functions in the one-instanton sector, we show that the ’t Hooft vertices are recovered as expected.

Conflict and Conflict Resolution: Theory and Practice and the Army in the 21st Century

DTIC Science & Technology

2007-05-21

terms of the field are: conflict settlement, conflict management , and conflict resolution. Miall, Ramsbotham, and Woodhouse describe conflict...settlement and conflict management . These are useful terms because they describe situations where the endstate may be more in line with what the...doctrine concerning the concepts of theory and conflict and the addition ofa manual for conflict resolution. 16. SUBJECT TERMS Conflict, Conflict

Si Nanoribbons on Ag(110) Studied by Grazing-Incidence X-Ray Diffraction, Scanning Tunneling Microscopy, and Density-Functional Theory: Evidence of a Pentamer Chain Structure.

PubMed

Prévot, Geoffroy; Hogan, Conor; Leoni, Thomas; Bernard, Romain; Moyen, Eric; Masson, Laurence

2016-12-30

We report a combined grazing incidence x-ray diffraction (GIXD), scanning tunneling microscopy (STM), and density-functional theory (DFT) study which clearly elucidates the atomic structure of the Si nanoribbons grown on the missing-row reconstructed Ag(110) surface. Our study allows us to discriminate between the theoretical models published in the literature, including the most stable atomic configurations and those based on a missing-row reconstructed Ag(110) surface. GIXD measurements unambiguously validate the pentamer model grown on the reconstructed surface, obtained from DFT. This pentamer atomistic model accurately matches the high-resolution STM images of the Si nanoribbons adsorbed on Ag(110). Our study closes the long-debated atomic structure of the Si nanoribbons grown on Ag(110) and definitively excludes a honeycomb structure similar to that of freestanding silicene.

A phase space approach to imaging from limited data

NASA Astrophysics Data System (ADS)

Testorf, Markus E.

2015-09-01

The optical instrument function is used as the basis to develop optical system theory for imaging applications. The detection of optical signals is conveniently described as the overlap integral of the Wigner distribution functions of instrument and optical signal. Based on this framework various optical imaging systems, including plenoptic cameras, phase-retrieval algorithms, and Shack-Hartman sensors are shown to acquire information about a domain in phase-space, with finite extension and finite resolution. It is demonstrated how phase space optics can be used both to analyze imaging systems, as well as for designing methods for image reconstruction.

A regularized clustering approach to brain parcellation from functional MRI data

NASA Astrophysics Data System (ADS)

Dillon, Keith; Wang, Yu-Ping

2017-08-01

We consider a data-driven approach for the subdivision of an individual subject's functional Magnetic Resonance Imaging (fMRI) scan into regions of interest, i.e., brain parcellation. The approach is based on a computational technique for calculating resolution from inverse problem theory, which we apply to neighborhood selection for brain connectivity networks. This can be efficiently calculated even for very large images, and explicitly incorporates regularization in the form of spatial smoothing and a noise cutoff. We demonstrate the reproducibility of the method on multiple scans of the same subjects, as well as the variations between subjects.

Resolution experiments using the white light speckle method.

PubMed

Conley, E; Cloud, G

1991-03-01

Noncoherent light speckle methods have been successfully applied to gauge the motion of glaciers and buildings. Resolution of the optical method was limited by the aberrating turbulent atmosphere through which the images were collected. Sensitivity limitations regarding this particular application of speckle interferometry are discussed and analyzed. Resolution limit experiments that were incidental to glacier flow studies are related to the basic theory of astronomical imaging. Optical resolution of the ice flow measurement technique is shown to be in substantial agreement with the sensitivity predictions of astronomy theory.

Optimal Tikhonov Regularization in Finite-Frequency Tomography

NASA Astrophysics Data System (ADS)

Fang, Y.; Yao, Z.; Zhou, Y.

2017-12-01

The last decade has witnessed a progressive transition in seismic tomography from ray theory to finite-frequency theory which overcomes the resolution limit of the high-frequency approximation in ray theory. In addition to approximations in wave propagation physics, a main difference between ray-theoretical tomography and finite-frequency tomography is the sparseness of the associated sensitivity matrix. It is well known that seismic tomographic problems are ill-posed and regularizations such as damping and smoothing are often applied to analyze the tradeoff between data misfit and model uncertainty. The regularizations depend on the structure of the matrix as well as noise level of the data. Cross-validation has been used to constrain data uncertainties in body-wave finite-frequency inversions when measurements at multiple frequencies are available to invert for a common structure. In this study, we explore an optimal Tikhonov regularization in surface-wave phase-velocity tomography based on minimization of an empirical Bayes risk function using theoretical training datasets. We exploit the structure of the sensitivity matrix in the framework of singular value decomposition (SVD) which also allows for the calculation of complete resolution matrix. We compare the optimal Tikhonov regularization in finite-frequency tomography with traditional tradeo-off analysis using surface wave dispersion measurements from global as well as regional studies.

Androgyny, Ego Development and Psychosocial Crisis Resolution.

ERIC Educational Resources Information Center

Prager, Karen J.; Bailey, John M.

The present study examined the relationship of psychological androgyny with ego development in the context of Loevinger's theory, and with psychosocial crisis resolution from the perspective of Erikson's theory. A sample of 30 male and 30 female adults completed the Bem Sex Role Inventory, the Washington University Sentence Completion Test and the…

Biomechanics meets the ecological niche: the importance of temporal data resolution.

PubMed

Kearney, Michael R; Matzelle, Allison; Helmuth, Brian

2012-03-15

The emerging field of mechanistic niche modelling aims to link the functional traits of organisms to their environments to predict survival, reproduction, distribution and abundance. This approach has great potential to increase our understanding of the impacts of environmental change on individuals, populations and communities by providing functional connections between physiological and ecological response to increasingly available spatial environmental data. By their nature, such mechanistic models are more data intensive in comparison with the more widely applied correlative approaches but can potentially provide more spatially and temporally explicit predictions, which are often needed by decision makers. A poorly explored issue in this context is the appropriate level of temporal resolution of input data required for these models, and specifically the error in predictions that can be incurred through the use of temporally averaged data. Here, we review how biomechanical principles from heat-transfer and metabolic theory are currently being used as foundations for mechanistic niche models and consider the consequences of different temporal resolutions of environmental data for modelling the niche of a behaviourally thermoregulating terrestrial lizard. We show that fine-scale temporal resolution (daily) data can be crucial for unbiased inference of climatic impacts on survival, growth and reproduction. This is especially so for species with little capacity for behavioural buffering, because of behavioural or habitat constraints, and for detecting temporal trends. However, coarser-resolution data (long-term monthly averages) can be appropriate for mechanistic studies of climatic constraints on distribution and abundance limits in thermoregulating species at broad spatial scales.

Eigenanalysis and Graph Theory Combined to Determine the Seasonal and Solar-Cycle Variations of Polar Magnetic Fields

NASA Astrophysics Data System (ADS)

Shore, R. M.; Freeman, M. P.; Gjerloev, J. W.

2017-12-01

We apply the meteorological analysis method of Empirical Orthogonal Functions (EOF) to ground magnetometer measurements, and subsequently use graph theory to classify the results. The EOF method is used to characterise and separate contributions to the variability of the Earth's external magnetic field (EMF) in the northern polar region. EOFs decompose the noisy EMF data into a small number of independent spatio-temporal basis functions, which collectively describe the majority of the magnetic field variance. We use these basis functions (computed monthly) to infill where data are missing, providing a self-consistent description of the EMF at 5-minute resolution spanning 1997-2009 (solar cycle 23). The EOF basis functions are calculated independently for each of the 144 months (i.e. 1997-2009) analysed. Since (by definition) the basis vectors are ranked by their contribution to the total variance, their rank will change from month to month. We use graph theory to find clusters of quantifiably-similar spatial basis functions, and thereby track similar patterns throughout the span of 144 months. We find that the discovered clusters can be associated with well-known individual Disturbance Polar (DP)-type equivalent current systems (e.g. DP2, DP1, DPY, NBZ), or with the motion of these systems. Via this method, we thus describe the varying behaviour of these current systems over solar cycle 23. We present their seasonal and solar cycle variations and examine the response of each current system to solar wind driving.

Comparison of seismic waveform inversion results for the rupture history of a finite fault: application to the 1986 North Palm Springs, California, earthquake

USGS Publications Warehouse

Hartzell, S.

1989-01-01

The July 8, 1986, North Palm Strings earthquake is used as a basis for comparison of several different approaches to the solution for the rupture history of a finite fault. The inversion of different waveform data is considered; both teleseismic P waveforms and local strong ground motion records. Linear parametrizations for slip amplitude are compared with nonlinear parametrizations for both slip amplitude and rupture time. Inversions using both synthetic and empirical Green's functions are considered. In general, accurate Green's functions are more readily calculable for the teleseismic problem where simple ray theory and flat-layered velocity structures are usually sufficient. However, uncertainties in the variation in t* with frequency most limit the resolution of teleseismic inversions. A set of empirical Green's functions that are well recorded at teleseismic distances could avoid the uncertainties in attenuation. In the inversion of strong motion data, the accurate calculation of propagation path effects other than attenuation effects is the limiting factor in the resolution of source parameters. -from Author

Mapping in vitro local material properties of intact and disrupted virions at high resolution using multi-harmonic atomic force microscopy.

PubMed

Cartagena, Alexander; Hernando-Pérez, Mercedes; Carrascosa, José L; de Pablo, Pedro J; Raman, Arvind

2013-06-07

Understanding the relationships between viral material properties (stiffness, strength, charge density, adhesion, hydration, viscosity, etc.), structure (protein sub-units, genome, surface receptors, appendages), and functions (self-assembly, stability, disassembly, infection) is of significant importance in physical virology and nanomedicine. Conventional Atomic Force Microscopy (AFM) methods have measured a single physical property such as the stiffness of the entire virus from nano-indentation at a few points which severely limits the study of structure-property-function relationships. We present an in vitro dynamic AFM technique operating in the intermittent contact regime which synthesizes anharmonic Lorentz-force excited AFM cantilevers to map quantitatively at nanometer resolution the local electro-mechanical force gradient, adhesion, and hydration layer viscosity within individual φ29 virions. Furthermore, the changes in material properties over the entire φ29 virion provoked by the local disruption of its shell are studied, providing evidence of bacteriophage depressurization. The technique significantly generalizes recent multi-harmonic theory (A. Raman, et al., Nat. Nanotechnol., 2011, 6, 809-814) and enables high-resolution in vitro quantitative mapping of multiple material properties within weakly bonded viruses and nanoparticles with complex structure that otherwise cannot be observed using standard AFM techniques.

Frechet derivatives for shallow water ocean acoustic inverse problems

NASA Astrophysics Data System (ADS)

Odom, Robert I.

2003-04-01

For any inverse problem, finding a model fitting the data is only half the problem. Most inverse problems of interest in ocean acoustics yield nonunique model solutions, and involve inevitable trade-offs between model and data resolution and variance. Problems of uniqueness and resolution and variance trade-offs can be addressed by examining the Frechet derivatives of the model-data functional with respect to the model variables. Tarantola [Inverse Problem Theory (Elsevier, Amsterdam, 1987), p. 613] published analytical formulas for the basic derivatives, e.g., derivatives of pressure with respect to elastic moduli and density. Other derivatives of interest, such as the derivative of transmission loss with respect to attenuation, can be easily constructed using the chain rule. For a range independent medium the analytical formulas involve only the Green's function and the vertical derivative of the Green's function for the medium. A crucial advantage of the analytical formulas for the Frechet derivatives over numerical differencing is that they can be computed with a single pass of any program which supplies the Green's function. Various derivatives of interest in shallow water ocean acoustics are presented and illustrated by an application to the sensitivity of measured pressure to shallow water sediment properties. [Work supported by ONR.

Generating Vegetation Leaf Area Index Earth System Data Record from Multiple Sensors. Part 1; Theory

NASA Technical Reports Server (NTRS)

Ganguly, Sangram; Schull, Mitchell A.; Samanta, Arindam; Shabanov, Nikolay V.; Milesi, Cristina; Nemani, Ramakrishna R.; Knyazikhin, Yuri; Myneni, Ranga B.

2008-01-01

The generation of multi-decade long Earth System Data Records (ESDRs) of Leaf Area Index (LAI) and Fraction of Photosynthetically Active Radiation absorbed by vegetation (FPAR) from remote sensing measurements of multiple sensors is key to monitoring long-term changes in vegetation due to natural and anthropogenic influences. Challenges in developing such ESDRs include problems in remote sensing science (modeling of variability in global vegetation, scaling, atmospheric correction) and sensor hardware (differences in spatial resolution, spectral bands, calibration, and information content). In this paper, we develop a physically based approach for deriving LAI and FPAR products from the Advanced Very High Resolution Radiometer (AVHRR) data that are of comparable quality to the Moderate resolution Imaging Spectroradiometer (MODIS) LAI and FPAR products, thus realizing the objective of producing a long (multi-decadal) time series of these products. The approach is based on the radiative transfer theory of canopy spectral invariants which facilitates parameterization of the canopy spectral bidirectional reflectance factor (BRF). The methodology permits decoupling of the structural and radiometric components and obeys the energy conservation law. The approach is applicable to any optical sensor, however, it requires selection of sensor-specific values of configurable parameters, namely, the single scattering albedo and data uncertainty. According to the theory of spectral invariants, the single scattering albedo is a function of the spatial scale, and thus, accounts for the variation in BRF with sensor spatial resolution. Likewise, the single scattering albedo accounts for the variation in spectral BRF with sensor bandwidths. The second adjustable parameter is data uncertainty, which accounts for varying information content of the remote sensing measurements, i.e., Normalized Difference Vegetation Index (NDVI, low information content), vs. spectral BRF (higher information content). Implementation of this approach indicates good consistency in LAI values retrieved from NDVI (AVHRRmode) and spectral BRF (MODIS-mode). Specific details of the implementation and evaluation of the derived products are detailed in the second part of this two-paper series.

Developing a stochastic conflict resolution model for urban runoff quality management: Application of info-gap and bargaining theories

NASA Astrophysics Data System (ADS)

Ghodsi, Seyed Hamed; Kerachian, Reza; Estalaki, Siamak Malakpour; Nikoo, Mohammad Reza; Zahmatkesh, Zahra

2016-02-01

In this paper, two deterministic and stochastic multilateral, multi-issue, non-cooperative bargaining methodologies are proposed for urban runoff quality management. In the proposed methodologies, a calibrated Storm Water Management Model (SWMM) is used to simulate stormwater runoff quantity and quality for different urban stormwater runoff management scenarios, which have been defined considering several Low Impact Development (LID) techniques. In the deterministic methodology, the best management scenario, representing location and area of LID controls, is identified using the bargaining model. In the stochastic methodology, uncertainties of some key parameters of SWMM are analyzed using the info-gap theory. For each water quality management scenario, robustness and opportuneness criteria are determined based on utility functions of different stakeholders. Then, to find the best solution, the bargaining model is performed considering a combination of robustness and opportuneness criteria for each scenario based on utility function of each stakeholder. The results of applying the proposed methodology in the Velenjak urban watershed located in the northeastern part of Tehran, the capital city of Iran, illustrate its practical utility for conflict resolution in urban water quantity and quality management. It is shown that the solution obtained using the deterministic model cannot outperform the result of the stochastic model considering the robustness and opportuneness criteria. Therefore, it can be concluded that the stochastic model, which incorporates the main uncertainties, could provide more reliable results.

Morphological differences in the lateral geniculate nucleus associated with dyslexia

PubMed Central

Giraldo-Chica, Mónica; Hegarty, John P.; Schneider, Keith A.

2015-01-01

Developmental dyslexia is a common learning disability characterized by normal intelligence but difficulty in skills associated with reading, writing and spelling. One of the most prominent, albeit controversial, theories of dyslexia is the magnocellular theory, which suggests that malfunction of the magnocellular system in the brain is responsible for the behavioral deficits. We sought to test the basis of this theory by directly measuring the lateral geniculate nucleus (LGN), the only location in the brain where the magnocellular and parvocellular streams are spatially disjoint. Using high-resolution proton-density weighted MRI scans, we precisely measured the anatomical boundaries of the LGN in 13 subjects with dyslexia (five female) and 13 controls (three female), all 22–26 years old. The left LGN was significantly smaller in volume in subjects with dyslexia and also differed in shape; no differences were observed in the right LGN. The functional significance of this asymmetry is unknown, but these results are consistent with the magnocellular theory and support theories of dyslexia that involve differences in the early visual system. PMID:26082892

Microscopic theory of nuclear fission: a review

NASA Astrophysics Data System (ADS)

Schunck, N.; Robledo, L. M.

2016-11-01

This article reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree-Fock-Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel-Kramers-Brillouin (WKB) formula used to extract spontaneous fission half-lives from multi-dimensional quantum tunnelling probabilities (For the sake of completeness, other approaches to tunnelling based on functional integrals are also briefly discussed, although there are very few applications.) It is also an important component of some of the time-dependent methods that have been used in fission studies. Concerning the latter, both the semi-classical approaches to time-dependent nuclear dynamics and more microscopic theories involving explicit quantum-many-body methods are presented. One of the hallmarks of the microscopic theory of fission is the tremendous amount of computing needed for practical applications. In particular, the successful implementation of the theories presented in this article requires a very precise numerical resolution of the HFB equations for large values of the collective variables. This aspect is often overlooked, and several sections are devoted to discussing the resolution of the HFB equations, especially in the context of very deformed nuclear shapes. In particular, the numerical precision and iterative methods employed to obtain the HFB solution are documented in detail. Finally, a selection of the most recent and representative results obtained for both spontaneous and induced fission is presented, with the goal of emphasizing the coherence of the microscopic approaches employed. Although impressive progress has been achieved over the last two decades to understand fission microscopically, much work remains to be done. Several possible lines of research are outlined in the conclusion.

Microscopic Theory of Nuclear Fission: A Review

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

Schunck, N.; Robledo, L. M.

This paper reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree–Fock–Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections,more » are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel–Kramers–Brillouin (WKB) formula used to extract spontaneous fission half-lives from multi-dimensional quantum tunnelling probabilities (For the sake of completeness, other approaches to tunnelling based on functional integrals are also briefly discussed, although there are very few applications.) It is also an important component of some of the time-dependent methods that have been used in fission studies. Concerning the latter, both the semi-classical approaches to time-dependent nuclear dynamics and more microscopic theories involving explicit quantum-many-body methods are presented. One of the hallmarks of the microscopic theory of fission is the tremendous amount of computing needed for practical applications. In particular, the successful implementation of the theories presented in this article requires a very precise numerical resolution of the HFB equations for large values of the collective variables. This aspect is often overlooked, and several sections are devoted to discussing the resolution of the HFB equations, especially in the context of very deformed nuclear shapes. In particular, the numerical precision and iterative methods employed to obtain the HFB solution are documented in detail. Finally, a selection of the most recent and representative results obtained for both spontaneous and induced fission is presented, with the goal of emphasizing the coherence of the microscopic approaches employed. In conclusion, although impressive progress has been achieved over the last two decades to understand fission microscopically, much work remains to be done. Several possible lines of research are outlined in the conclusion.« less

Microscopic Theory of Nuclear Fission: A Review

DOE PAGES

Schunck, N.; Robledo, L. M.

2016-10-11

This paper reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree–Fock–Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections,more » are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel–Kramers–Brillouin (WKB) formula used to extract spontaneous fission half-lives from multi-dimensional quantum tunnelling probabilities (For the sake of completeness, other approaches to tunnelling based on functional integrals are also briefly discussed, although there are very few applications.) It is also an important component of some of the time-dependent methods that have been used in fission studies. Concerning the latter, both the semi-classical approaches to time-dependent nuclear dynamics and more microscopic theories involving explicit quantum-many-body methods are presented. One of the hallmarks of the microscopic theory of fission is the tremendous amount of computing needed for practical applications. In particular, the successful implementation of the theories presented in this article requires a very precise numerical resolution of the HFB equations for large values of the collective variables. This aspect is often overlooked, and several sections are devoted to discussing the resolution of the HFB equations, especially in the context of very deformed nuclear shapes. In particular, the numerical precision and iterative methods employed to obtain the HFB solution are documented in detail. Finally, a selection of the most recent and representative results obtained for both spontaneous and induced fission is presented, with the goal of emphasizing the coherence of the microscopic approaches employed. In conclusion, although impressive progress has been achieved over the last two decades to understand fission microscopically, much work remains to be done. Several possible lines of research are outlined in the conclusion.« less

Microscopic theory of nuclear fission: a review.

PubMed

Schunck, N; Robledo, L M

2016-11-01

This article reviews how nuclear fission is described within nuclear density functional theory. A distinction should be made between spontaneous fission, where half-lives are the main observables and quantum tunnelling the essential concept, and induced fission, where the focus is on fragment properties and explicitly time-dependent approaches are often invoked. Overall, the cornerstone of the density functional theory approach to fission is the energy density functional formalism. The basic tenets of this method, including some well-known tools such as the Hartree-Fock-Bogoliubov (HFB) theory, effective two-body nuclear potentials such as the Skyrme and Gogny force, finite-temperature extensions and beyond mean-field corrections, are presented succinctly. The energy density functional approach is often combined with the hypothesis that the time-scale of the large amplitude collective motion driving the system to fission is slow compared to typical time-scales of nucleons inside the nucleus. In practice, this hypothesis of adiabaticity is implemented by introducing (a few) collective variables and mapping out the many-body Schrödinger equation into a collective Schrödinger-like equation for the nuclear wave-packet. The region of the collective space where the system transitions from one nucleus to two (or more) fragments defines what are called the scission configurations. The inertia tensor that enters the kinetic energy term of the collective Schrödinger-like equation is one of the most essential ingredients of the theory, since it includes the response of the system to small changes in the collective variables. For this reason, the two main approximations used to compute this inertia tensor, the adiabatic time-dependent HFB and the generator coordinate method, are presented in detail, both in their general formulation and in their most common approximations. The collective inertia tensor enters also the Wentzel-Kramers-Brillouin (WKB) formula used to extract spontaneous fission half-lives from multi-dimensional quantum tunnelling probabilities (For the sake of completeness, other approaches to tunnelling based on functional integrals are also briefly discussed, although there are very few applications.) It is also an important component of some of the time-dependent methods that have been used in fission studies. Concerning the latter, both the semi-classical approaches to time-dependent nuclear dynamics and more microscopic theories involving explicit quantum-many-body methods are presented. One of the hallmarks of the microscopic theory of fission is the tremendous amount of computing needed for practical applications. In particular, the successful implementation of the theories presented in this article requires a very precise numerical resolution of the HFB equations for large values of the collective variables. This aspect is often overlooked, and several sections are devoted to discussing the resolution of the HFB equations, especially in the context of very deformed nuclear shapes. In particular, the numerical precision and iterative methods employed to obtain the HFB solution are documented in detail. Finally, a selection of the most recent and representative results obtained for both spontaneous and induced fission is presented, with the goal of emphasizing the coherence of the microscopic approaches employed. Although impressive progress has been achieved over the last two decades to understand fission microscopically, much work remains to be done. Several possible lines of research are outlined in the conclusion.

Human brain activity with functional NIR optical imager

NASA Astrophysics Data System (ADS)

Luo, Qingming

2001-08-01

In this paper we reviewed the applications of functional near infrared optical imager in human brain activity. Optical imaging results of brain activity, including memory for new association, emotional thinking, mental arithmetic, pattern recognition ' where's Waldo?, occipital cortex in visual stimulation, and motor cortex in finger tapping, are demonstrated. It is shown that the NIR optical method opens up new fields of study of the human population, in adults under conditions of simulated or real stress that may have important effects upon functional performance. It makes practical and affordable for large populations the complex technology of measuring brain function. It is portable and low cost. In cognitive tasks subjects could report orally. The temporal resolution could be millisecond or less in theory. NIR method will have good prospects in exploring human brain secret.

Visual temporal processing in dyslexia and the magnocellular deficit theory: the need for speed?

PubMed

McLean, Gregor M T; Stuart, Geoffrey W; Coltheart, Veronika; Castles, Anne

2011-12-01

A controversial question in reading research is whether dyslexia is associated with impairments in the magnocellular system and, if so, how these low-level visual impairments might affect reading acquisition. This study used a novel chromatic flicker perception task to specifically explore temporal aspects of magnocellular functioning in 40 children with dyslexia and 42 age-matched controls (aged 7-11). The relationship between magnocellular temporal resolution and higher-level aspects of visual temporal processing including inspection time, single and dual-target (attentional blink) RSVP performance, go/no-go reaction time, and rapid naming was also assessed. The Dyslexia group exhibited significant deficits in magnocellular temporal resolution compared with controls, but the two groups did not differ in parvocellular temporal resolution. Despite the significant group differences, associations between magnocellular temporal resolution and reading ability were relatively weak, and links between low-level temporal resolution and reading ability did not appear specific to the magnocellular system. Factor analyses revealed that a collective Perceptual Speed factor, involving both low-level and higher-level visual temporal processing measures, accounted for unique variance in reading ability independently of phonological processing, rapid naming, and general ability.

A stochastic conflict resolution model for trading pollutant discharge permits in river systems.

PubMed

Niksokhan, Mohammad Hossein; Kerachian, Reza; Amin, Pedram

2009-07-01

This paper presents an efficient methodology for developing pollutant discharge permit trading in river systems considering the conflict of interests of involving decision-makers and the stakeholders. In this methodology, a trade-off curve between objectives is developed using a powerful and recently developed multi-objective genetic algorithm technique known as the Nondominated Sorting Genetic Algorithm-II (NSGA-II). The best non-dominated solution on the trade-off curve is defined using the Young conflict resolution theory, which considers the utility functions of decision makers and stakeholders of the system. These utility functions are related to the total treatment cost and a fuzzy risk of violating the water quality standards. The fuzzy risk is evaluated using the Monte Carlo analysis. Finally, an optimization model provides the trading discharge permit policies. The practical utility of the proposed methodology in decision-making is illustrated through a realistic example of the Zarjub River in the northern part of Iran.

Anharmonic Thermal Oscillations of the Electron Momentum Distribution in Lithium Fluoride

NASA Astrophysics Data System (ADS)

Erba, A.; Maul, J.; Itou, M.; Dovesi, R.; Sakurai, Y.

2015-09-01

Anharmonic thermal effects on the electron momentum distribution of a lithium fluoride single crystal are experimentally measured through high-resolution Compton scattering and theoretically modeled with ab initio simulations, beyond the harmonic approximation to the lattice potential, explicitly accounting for thermal expansion. Directional Compton profiles are measured at two different temperatures, 10 and 300 K, with a high momentum space resolution (0.10 a.u. in full width at half maximum), using synchrotron radiation. The effect of temperature on measured directional Compton profiles is clearly revealed by oscillations extending almost up to |p |=4 a .u . , which perfectly match those predicted from quantum-mechanical simulations. The wave-function-based Hartree-Fock method and three classes of the Kohn-Sham density functional theory (local-density, generalized-gradient, and hybrid approximations) are adopted. The lattice thermal expansion, as described with the quasiharmonic approach, is found to entirely account for the effect of temperature on the electron momentum density within the experimental accuracy.

Finsler geometry of nonlinear elastic solids with internal structure

NASA Astrophysics Data System (ADS)

Clayton, J. D.

2017-02-01

Concepts from Finsler differential geometry are applied towards a theory of deformable continua with internal structure. The general theory accounts for finite deformation, nonlinear elasticity, and various kinds of structural features in a solid body. The general kinematic structure of the theory includes macroscopic and microscopic displacement fields-i.e., a multiscale representation-whereby the latter are represented mathematically by the director vector of pseudo-Finsler space, not necessarily of unit magnitude. A physically appropriate fundamental (metric) tensor is introduced, leading to affine and nonlinear connections. A deformation gradient tensor is defined via differentiation of the macroscopic motion field, and another metric indicative of strain in the body is a function of this gradient. A total energy functional of strain, referential microscopic coordinates, and horizontal covariant derivatives of the latter is introduced. Variational methods are applied to derive Euler-Lagrange equations and Neumann boundary conditions. The theory is shown to encompass existing continuum physics models such as micromorphic, micropolar, strain gradient, phase field, and conventional nonlinear elasticity models, and it can reduce to such models when certain assumptions on geometry, kinematics, and energy functionals are imposed. The theory is applied to analyze two physical problems in crystalline solids: shear localization/fracture in a two-dimensional body and cavitation in a spherical body. In these examples, a conformal or Weyl-type transformation of the fundamental tensor enables a description of dilatation associated, respectively, with cleavage surface roughness and nucleation of voids or vacancies. For the shear localization problem, the Finsler theory is able to accurately reproduce the surface energy of Griffith's fracture mechanics, and it predicts dilatation-induced toughening as observed in experiments on brittle crystals. For the cavitation problem, the Finsler theory is able to accurately reproduce the vacancy formation energy at a nanoscale resolution, and various solutions describe localized cavitation at the core of the body and/or distributed dilatation and softening associated with amorphization as observed in atomic simulations, with relative stability of solutions depending on the regularization length.

Modeling the depth-sectioning effect in reflection-mode dynamic speckle-field interferometric microscopy

PubMed Central

Zhou, Renjie; Jin, Di; Hosseini, Poorya; Singh, Vijay Raj; Kim, Yang-hyo; Kuang, Cuifang; Dasari, Ramachandra R.; Yaqoob, Zahid; So, Peter T. C.

2017-01-01

Unlike most optical coherence microscopy (OCM) systems, dynamic speckle-field interferometric microscopy (DSIM) achieves depth sectioning through the spatial-coherence gating effect. Under high numerical aperture (NA) speckle-field illumination, our previous experiments have demonstrated less than 1 μm depth resolution in reflection-mode DSIM, while doubling the diffraction limited resolution as under structured illumination. However, there has not been a physical model to rigorously describe the speckle imaging process, in particular explaining the sectioning effect under high illumination and imaging NA settings in DSIM. In this paper, we develop such a model based on the diffraction tomography theory and the speckle statistics. Using this model, we calculate the system response function, which is used to further obtain the depth resolution limit in reflection-mode DSIM. Theoretically calculated depth resolution limit is in an excellent agreement with experiment results. We envision that our physical model will not only help in understanding the imaging process in DSIM, but also enable better designing such systems for depth-resolved measurements in biological cells and tissues. PMID:28085800

Using Wavelet Bases to Separate Scales in Quantum Field Theory

NASA Astrophysics Data System (ADS)

Michlin, Tracie L.

This thesis investigates the use of Daubechies wavelets to separate scales in local quantum field theory. Field theories have an infinite number of degrees of freedom on all distance scales. Quantum field theories are believed to describe the physics of subatomic particles. These theories have no known mathematically convergent approximation methods. Daubechies wavelet bases can be used separate degrees of freedom on different distance scales. Volume and resolution truncations lead to mathematically well-defined truncated theories that can be treated using established methods. This work demonstrates that flow equation methods can be used to block diagonalize truncated field theoretic Hamiltonians by scale. This eliminates the fine scale degrees of freedom. This may lead to approximation methods and provide an understanding of how to formulate well-defined fine resolution limits.

Adsorption of O_{2} on Ag(111): Evidence of Local Oxide Formation.

PubMed

Andryushechkin, B V; Shevlyuga, V M; Pavlova, T V; Zhidomirov, G M; Eltsov, K N

2016-07-29

The atomic structure of the disordered phase formed by oxygen on Ag(111) at low coverage is determined by a combination of low-temperature scanning tunneling microscopy and density functional theory. We demonstrate that the previous assignment of the dark objects in STM to chemisorbed oxygen atoms is incorrect and incompatible with trefoil-like structures observed in atomic-resolution images in current work. In our model, each object is an oxidelike ring formed by six oxygen atoms around the vacancy in Ag(111).

Reasoning by Augmenting a Description Logic Reasoner (Phase 1)

DTIC Science & Technology

2006-04-28

procedures for the guarded fragment, a fragment of FOL that in- cludes many description logics [11]. The most widely known work in this area was by Hustadt ...transformed into a FO task that uses the theory. Unlike methods such as Hustadt and Schmidt’s functional translation, this does not result in a decision...Reasoning (KR 2000), pages 285–296, 2000. [26] U. Hustadt and R. A. Schmidt. MSPASS: Modal reasoning by translation and first-order resolution. In R

Generalized Quantum Theory and Mathematical Foundations of Quantum Field Theory

NASA Astrophysics Data System (ADS)

Maroun, Michael Anthony

This dissertation is divided into two main topics. The first is the generalization of quantum dynamics when the Schrodinger partial differential equation is not defined even in the weak mathematical sense because the potential function itself is a distribution in the spatial variable, the same variable that is used to define the kinetic energy operator, i.e. the Laplace operator. The procedure is an extension and broadening of the distributional calculus and offers spectral results as an alternative to the only other two known methods to date, namely a) the functional calculi; and b) non-standard analysis. Furthermore, the generalizations of quantum dynamics presented within give a resolution to the time asymmetry paradox created by multi-particle quantum mechanics due to the time evolution still being unitary. A consequence is the randomization of phases needed for the fundamental justification Pauli master equation. The second topic is foundations of the quantum theory of fields. The title is phrased as ``foundations'' to emphasize that there is no claim of uniqueness but rather a proposal is put forth, which is markedly different than that of constructive or axiomatic field theory. In particular, the space of fields is defined as a space of generalized functions with involutive symmetry maps (the CPT invariance) that affect the topology of the field space. The space of quantum fields is then endowed the Frechet property and interactions change the topology in such a way as to cause some field spaces to be incompatible with others. This is seen in the consequences of the Haag theorem. Various examples and discussions are given that elucidate a new view of the quantum theory of fields and its (lack of) mathematical structure.

Degenerate RS perturbation theory. [Rayleigh-Schroedinger energies and wave functions

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Certain, P. R.

1974-01-01

A concise, systematic procedure is given for determining the Rayleigh-Schroedinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n + 1)-th order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite-order operators which are determined by the successive resolution of the space of the zeroth-order functions.

From Constraints to Resolution Rules Part II : chains, braids, confluence and T&E

NASA Astrophysics Data System (ADS)

Berthier, Denis

In this Part II, we apply the general theory developed in Part I to a detailed analysis of the Constraint Satisfaction Problem (CSP). We show how specific types of resolution rules can be defined. In particular, we introduce the general notions of a chain and a braid. As in Part I, these notions are illustrated in detail with the Sudoku example - a problem known to be NP-complete and which is therefore typical of a broad class of hard problems. For Sudoku, we also show how far one can go in "approximating" a CSP with a resolution theory and we give an empirical statistical analysis of how the various puzzles, corresponding to different sets of entries, can be classified along a natural scale of complexity. For any CSP, we also prove the confluence property of some Resolution Theories based on braids and we show how it can be used to define different resolution strategies. Finally, we prove that, in any CSP, braids have the same solving capacity as Trial-and-Error (T&E) with no guessing and we comment this result in the Sudoku case.

Structural resolution of inorganic nanotubes with complex stoichiometry.

PubMed

Monet, Geoffrey; Amara, Mohamed S; Rouzière, Stéphan; Paineau, Erwan; Chai, Ziwei; Elliott, Joshua D; Poli, Emiliano; Liu, Li-Min; Teobaldi, Gilberto; Launois, Pascale

2018-05-23

Determination of the atomic structure of inorganic single-walled nanotubes with complex stoichiometry remains elusive due to the too many atomic coordinates to be fitted with respect to X-ray diffractograms inherently exhibiting rather broad features. Here we introduce a methodology to reduce the number of fitted variables and enable resolution of the atomic structure for inorganic nanotubes with complex stoichiometry. We apply it to recently synthesized methylated aluminosilicate and aluminogermanate imogolite nanotubes of nominal composition (OH) 3 Al 2 O 3 Si(Ge)CH 3 . Fitting of X-ray scattering diagrams, supported by Density Functional Theory simulations, reveals an unexpected rolling mode for these systems. The transferability of the approach opens up for improved understanding of structure-property relationships of inorganic nanotubes to the benefit of fundamental and applicative research in these systems.

Instrumental requirements for the detection of electron beam-induced object excitations at the single atom level in high-resolution transmission electron microscopy.

PubMed

Kisielowski, C; Specht, P; Gygax, S M; Barton, B; Calderon, H A; Kang, J H; Cieslinski, R

2015-01-01

This contribution touches on essential requirements for instrument stability and resolution that allows operating advanced electron microscopes at the edge to technological capabilities. They enable the detection of single atoms and their dynamic behavior on a length scale of picometers in real time. It is understood that the observed atom dynamic is intimately linked to the relaxation and thermalization of electron beam-induced sample excitation. Resulting contrast fluctuations are beam current dependent and largely contribute to a contrast mismatch between experiments and theory if not considered. If explored, they open the possibility to study functional behavior of nanocrystals and single molecules at the atomic level in real time. Copyright © 2014 Elsevier Ltd. All rights reserved.

Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy.

PubMed

Dycus, J Houston; Harris, Joshua S; Sang, Xiahan; Fancher, Chris M; Findlay, Scott D; Oni, Adedapo A; Chan, Tsung-Ta E; Koch, Carl C; Jones, Jacob L; Allen, Leslie J; Irving, Douglas L; LeBeau, James M

2015-08-01

Here, we report reproducible and accurate measurement of crystallographic parameters using scanning transmission electron microscopy. This is made possible by removing drift and residual scan distortion. We demonstrate real-space lattice parameter measurements with <0.1% error for complex-layered chalcogenides Bi2Te3, Bi2Se3, and a Bi2Te2.7Se0.3 nanostructured alloy. Pairing the technique with atomic resolution spectroscopy, we connect local structure with chemistry and bonding. Combining these results with density functional theory, we show that the incorporation of Se into Bi2Te3 causes charge redistribution that anomalously increases the van der Waals gap between building blocks of the layered structure. The results show that atomic resolution imaging with electrons can accurately and robustly quantify crystallography at the nanoscale.

Statistical Limits to Super Resolution

NASA Astrophysics Data System (ADS)

Lucy, L. B.

1992-08-01

The limits imposed by photon statistics on the degree to which Rayleigh's resolution limit for diffraction-limited images can be surpassed by applying image restoration techniques are investigated. An approximate statistical theory is given for the number of detected photons required in the image of an unresolved pair of equal point sources in order that its information content allows in principle resolution by restoration. This theory is confirmed by numerical restoration experiments on synthetic images, and quantitative limits are presented for restoration of diffraction-limited images formed by slit and circular apertures.

Electromagnetic Vortex-Based Radar Imaging Using a Single Receiving Antenna: Theory and Experimental Results

PubMed Central

Yuan, Tiezhu; Wang, Hongqiang; Cheng, Yongqiang; Qin, Yuliang

2017-01-01

Radar imaging based on electromagnetic vortex can achieve azimuth resolution without relative motion. The present paper investigates this imaging technique with the use of a single receiving antenna through theoretical analysis and experimental results. Compared with the use of multiple receiving antennas, the echoes from a single receiver cannot be used directly for image reconstruction using Fourier method. The reason is revealed by using the point spread function. An additional phase is compensated for each mode before imaging process based on the array parameters and the elevation of the targets. A proof-of-concept imaging system based on a circular phased array is created, and imaging experiments of corner-reflector targets are performed in an anechoic chamber. The azimuthal image is reconstructed by the use of Fourier transform and spectral estimation methods. The azimuth resolution of the two methods is analyzed and compared through experimental data. The experimental results verify the principle of azimuth resolution and the proposed phase compensation method. PMID:28335487

Dynamical mean-field theory on the real-frequency axis: p -d hybridization and atomic physics in SrMnO3

NASA Astrophysics Data System (ADS)

Bauernfeind, Daniel; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus; Evertz, Hans Gerd

2018-03-01

We investigate the electronic structure of SrMnO3 with density functional theory plus dynamical mean-field theory (DMFT). Within this scheme the selection of the correlated subspace and the construction of the corresponding Wannier functions is a crucial step. Due to the crystal-field splitting of the Mn-3 d orbitals and their separation from the O -2 p bands, SrMnO3 is a material where on first sight a three-band d -only model should be sufficient. However, in the present work we demonstrate that the resulting spectrum is considerably influenced by the number of correlated orbitals and the number of bands included in the Wannier function construction. For example, in a d -d p model we observe a splitting of the t2 g lower Hubbard band into a more complex spectral structure, not observable in d -only models. To illustrate these high-frequency differences we employ the recently developed fork tensor product state (FTPS) impurity solver, as it provides the necessary spectral resolution on the real-frequency axis. We find that the spectral structure of a five-band d -d p model is in good agreement with PES and XAS experiments. Our results demonstrate that the FTPS solver is capable of performing full five-band DMFT calculations directly on the real-frequency axis.

Massively parallel and linear-scaling algorithm for second-order Møller-Plesset perturbation theory applied to the study of supramolecular wires

NASA Astrophysics Data System (ADS)

Kjærgaard, Thomas; Baudin, Pablo; Bykov, Dmytro; Eriksen, Janus Juul; Ettenhuber, Patrick; Kristensen, Kasper; Larkin, Jeff; Liakh, Dmitry; Pawłowski, Filip; Vose, Aaron; Wang, Yang Min; Jørgensen, Poul

2017-03-01

We present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide-Expand-Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide-Expand-Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalability of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the "resolution of the identity second-order Møller-Plesset perturbation theory" (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods.

Degenerate R-S perturbation theory

NASA Technical Reports Server (NTRS)

Hirschfelder, J. O.; Certain, P. R.

1973-01-01

A concise, systematic procedure is given for determining the Rayleigh-Schrodinger energies and wave functions of degenerate states to arbitrarily high orders even when the degeneracies of the various states are resolved in arbitrary orders. The procedure is expressed in terms of an iterative cycle in which the energy through the (2n+1)st order is expressed in terms of the partially determined wave function through the n-th order. Both a direct and an operator derivation are given. The two approaches are equivalent and can be transcribed into each other. The direct approach deals with the wave functions (without the use of formal operators) and has the advantage that it resembles the usual treatment of nondegenerate perturbations and maintains close contact with the basic physics. In the operator approach, the wave functions are expressed in terms of infinite order operators which are determined by the successive resolution of the space of the zeroth order functions.

HIGH-RESOLUTION FOURIER-TRANSFORM MICROWAVE SPECTROSCOPY OF METHYL- AND DIMETHYLNAPTHALENES

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

Schnitzler, Elijah G.; Zenchyzen, Brandi L. M.; Jäger, Wolfgang, E-mail: wolfgang.jaeger@ualberta.ca

High-resolution pure rotational spectra of four alkylnaphthalenes were measured in the range of 6–15 GHz using a molecular-beam Fourier-transform microwave spectrometer. Both a- and b-type transitions were observed for 1-methylnaphthalene (1-MN), 1,2-dimethylnaphthalene (1,2-DMN), and 1,3-dimethylnaphthalene (1,3-DMN); only a-type transitions were observed for 2-methylnaphthalene (2-MN). Geometry optimization and vibrational analysis calculations at the B3LYP/6-311++G(d,p) level of theory aided in the assignments of the spectra and the characterization of the structures. Differences between the experimental and predicted rotational constants are small, and they can be attributed in part to low-lying out-of-plane vibrations, which distort the alkylnaphthalenes out of their equilibrium geometries. Splittingsmore » of rotational lines due to methyl internal rotation were observed in the spectra of 2-MN, 1,2-DMN, and 1,3-DMN, and allowed for the determination of the barriers to methyl internal rotation, which are compared to values from density functional theory calculations. All four species are moderately polar, so they are candidate species for detection by radio astronomy, by targeting the transition frequencies reported here.« less

Using Argumentation Theory to Identify the Challenges of Shared Decision-Making when the Doctor and the Patient have a Difference of Opinion

PubMed Central

Zanini, Claudia A.; Rubinelli, Sara

2012-01-01

This paper aims to identify the challenges in the implementation of shared decision-making (SDM) when the doctor and the patient have a difference of opinion. It analyses the preconditions of the resolution of this difference of opinion by using an analytical and normative framework known in the field of argumentation theory as the ideal model of critical discussion. This analysis highlights the communication skills and attitudes that both doctors and patients must apply in a dispute resolution-oriented communication. Questions arise over the methods of empowerment of doctors and patients in these skills and attitudes as the preconditions of SDM. Overall, the paper highlights aspects in which research is needed to design appropriate programmes of training, education and support in order to equip doctors and patients with the means to successfully engage in shared decision-making. Acknowledgements the authors would like to thank the Swiss National Science Foundation for funding this project (project number: PDFMP1_132523. Enhancing doctor-patient argumentation through the International Classification of Functioning, Disability and Health (ICF). Insights from a study in the field of chronic pain). PMID:25170461

An Explanation of the Relationship between Instructor Humor and Student Learning: Instructional Humor Processing Theory

ERIC Educational Resources Information Center

Wanzer, Melissa B.; Frymier, Ann B.; Irwin, Jeffrey

2010-01-01

This paper proposes the Instructional Humor Processing Theory (IHPT), a theory that incorporates elements of incongruity-resolution theory, disposition theory, and the elaboration likelihood model (ELM) of persuasion. IHPT is proposed and offered as an explanation for why some types of instructor-generated humor result in increased student…

Statistical Interior Tomography

PubMed Central

Xu, Qiong; Wang, Ge; Sieren, Jered; Hoffman, Eric A.

2011-01-01

This paper presents a statistical interior tomography (SIT) approach making use of compressed sensing (CS) theory. With the projection data modeled by the Poisson distribution, an objective function with a total variation (TV) regularization term is formulated in the maximization of a posteriori (MAP) framework to solve the interior problem. An alternating minimization method is used to optimize the objective function with an initial image from the direct inversion of the truncated Hilbert transform. The proposed SIT approach is extensively evaluated with both numerical and real datasets. The results demonstrate that SIT is robust with respect to data noise and down-sampling, and has better resolution and less bias than its deterministic counterpart in the case of low count data. PMID:21233044

Distracted and confused?: selective attention under load.

PubMed

Lavie, Nilli

2005-02-01

The ability to remain focused on goal-relevant stimuli in the presence of potentially interfering distractors is crucial for any coherent cognitive function. However, simply instructing people to ignore goal-irrelevant stimuli is not sufficient for preventing their processing. Recent research reveals that distractor processing depends critically on the level and type of load involved in the processing of goal-relevant information. Whereas high perceptual load can eliminate distractor processing, high load on "frontal" cognitive control processes increases distractor processing. These findings provide a resolution to the long-standing early and late selection debate within a load theory of attention that accommodates behavioural and neuroimaging data within a framework that integrates attention research with executive function.

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

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

Ghobadi, Ahmadreza F.; Elliott, J. Richard, E-mail: elliot1@uakron.edu

2014-07-14

In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A newmore » chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory reproduces the excess accumulation of ethane at the interface.« less

Temporal resolution and motion artifacts in single-source and dual-source cardiac CT.

PubMed

Schöndube, Harald; Allmendinger, Thomas; Stierstorfer, Karl; Bruder, Herbert; Flohr, Thomas

2013-03-01

The temporal resolution of a given image in cardiac computed tomography (CT) has so far mostly been determined from the amount of CT data employed for the reconstruction of that image. The purpose of this paper is to examine the applicability of such measures to the newly introduced modality of dual-source CT as well as to methods aiming to provide improved temporal resolution by means of an advanced image reconstruction algorithm. To provide a solid base for the examinations described in this paper, an extensive review of temporal resolution in conventional single-source CT is given first. Two different measures for assessing temporal resolution with respect to the amount of data involved are introduced, namely, either taking the full width at half maximum of the respective data weighting function (FWHM-TR) or the total width of the weighting function (total TR) as a base of the assessment. Image reconstruction using both a direct fan-beam filtered backprojection with Parker weighting as well as using a parallel-beam rebinning step are considered. The theory of assessing temporal resolution by means of the data involved is then extended to dual-source CT. Finally, three different advanced iterative reconstruction methods that all use the same input data are compared with respect to the resulting motion artifact level. For brevity and simplicity, the examinations are limited to two-dimensional data acquisition and reconstruction. However, all results and conclusions presented in this paper are also directly applicable to both circular and helical cone-beam CT. While the concept of total TR can directly be applied to dual-source CT, the definition of the FWHM of a weighting function needs to be slightly extended to be applicable to this modality. The three different advanced iterative reconstruction methods examined in this paper result in significantly different images with respect to their motion artifact level, despite exactly the same amount of data being used in the reconstruction process. The concept of assessing temporal resolution by means of the data employed for reconstruction can nicely be extended from single-source to dual-source CT. However, for advanced (possibly nonlinear iterative) reconstruction algorithms the examined approach fails to deliver accurate results. New methods and measures to assess the temporal resolution of CT images need to be developed to be able to accurately compare the performance of such algorithms.

Modeling super-resolution SERS using a T-matrix method to elucidate molecule-nanoparticle coupling and the origins of localization errors

NASA Astrophysics Data System (ADS)

Heaps, Charles W.; Schatz, George C.

2017-06-01

A computational method to model diffraction-limited images from super-resolution surface-enhanced Raman scattering microscopy is introduced. Despite significant experimental progress in plasmon-based super-resolution imaging, theoretical predictions of the diffraction limited images remain a challenge. The method is used to calculate localization errors and image intensities for a single spherical gold nanoparticle-molecule system. The light scattering is calculated using a modification of generalized Mie (T-matrix) theory with a point dipole source and diffraction limited images are calculated using vectorial diffraction theory. The calculation produces the multipole expansion for each emitter and the coherent superposition of all fields. Imaging the constituent fields in addition to the total field provides new insight into the strong coupling between the molecule and the nanoparticle. Regardless of whether the molecular dipole moment is oriented parallel or perpendicular to the nanoparticle surface, the anisotropic excitation distorts the center of the nanoparticle as measured by the point spread function by approximately fifty percent of the particle radius toward to the molecule. Inspection of the nanoparticle multipoles reveals that distortion arises from a weak quadrupole resonance interfering with the dipole field in the nanoparticle. When the nanoparticle-molecule fields are in-phase, the distorted nanoparticle field dominates the observed image. When out-of-phase, the nanoparticle and molecule are of comparable intensity and interference between the two emitters dominates the observed image. The method is also applied to different wavelengths and particle radii. At off-resonant wavelengths, the method predicts images closer to the molecule not because of relative intensities but because of greater distortion in the nanoparticle. The method is a promising approach to improving the understanding of plasmon-enhanced super-resolution experiments.

Characterization of spatial and spectral resolution of a rotating prism chromotomographic hyperspectral imager

NASA Astrophysics Data System (ADS)

Bostick, Randall L.; Perram, Glen P.; Tuttle, Ronald

2009-05-01

The Air Force Institute of Technology (AFIT) has built a rotating prism chromotomographic hyperspectral imager (CTI) with the goal of extending the technology to exploit spatially extended sources with quickly varying (> 10 Hz) phenomenology, such as bomb detonations and muzzle flashes. This technology collects successive frames of 2-D data dispersed at different angles multiplexing spatial and spectral information which can then be used to reconstruct any arbitrary spectral plane(s). In this paper, the design of the AFIT instrument is described and then tested against a spectral target with near point source spatial characteristics to measure spectral and spatial resolution. It will be shown that, in theory, the spectral and spatial resolution in the 3-D spectral image cube is the nearly the same as a simple prism spectrograph with the same design. However, error in the knowledge of the prism linear dispersion at the detector array as a function of wavelength and projection angle will degrade resolution without further corrections. With minimal correction for error and use of a simple shift-and-add reconstruction algorithm, the CTI is able to produce a spatial resolution of about 2 mm in the object plane (234 μrad IFOV) and is limited by chromatic aberration. A spectral resolution of less than 1nm at shorter wavelengths is shown, limited primarily by prism dispersion.

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy

PubMed Central

2017-01-01

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl2 concentration. Using DLVO theory with charge regulation, we determine from the measured force–distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca2+ ion adsorption, while Cl– adsorption at higher CaCl2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl– ions will co-adsorb, thereby changing the observed ordered surface structure. PMID:29140711

Probing the Surface Charge on the Basal Planes of Kaolinite Particles with High-Resolution Atomic Force Microscopy.

PubMed

Kumar, N; Andersson, M P; van den Ende, D; Mugele, F; Siretanu, I

2017-12-19

High-resolution atomic force microscopy is used to map the surface charge on the basal planes of kaolinite nanoparticles in an ambient solution of variable pH and NaCl or CaCl 2 concentration. Using DLVO theory with charge regulation, we determine from the measured force-distance curves the surface charge distribution on both the silica-like and the gibbsite-like basal plane of the kaolinite particles. We observe that both basal planes do carry charge that varies with pH and salt concentration. The silica facet was found to be negatively charged at pH 4 and above, whereas the gibbsite facet is positively charged at pH below 7 and negatively charged at pH above 7. Investigations in CaCl 2 at pH 6 show that the surface charge on the gibbsite facet increases for concentration up to 10 mM CaCl 2 and starts to decrease upon further increasing the salt concentration to 50 mM. The increase of surface charge at low concentration is explained by Ca 2+ ion adsorption, while Cl - adsorption at higher CaCl 2 concentrations partially neutralizes the surface charge. Atomic resolution imaging and density functional theory calculations corroborate these observations. They show that hydrated Ca 2+ ions can spontaneously adsorb on the gibbsite facet of the kaolinite particle and form ordered surface structures, while at higher concentrations Cl - ions will co-adsorb, thereby changing the observed ordered surface structure.

Embedding and partial resolution of complex cones over Fano threefolds

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

Dwivedi, Siddharth, E-mail: sdwivedi@iitk.ac.in

2016-12-15

This work deals with the study of embeddings of toric Calabi–Yau fourfolds which are complex cones over the smooth Fano threefolds. In particular, we focus on finding various embeddings of Fano threefolds inside other Fano threefolds and study the partial resolution of the latter in hope to find new toric dualities. We find many diagrams possible for many of these Fano threefolds, but unfortunately, none of them are consistent quiver theories. We also obtain a quiver Chern–Simons theory which matches a theory known to the literature, thus providing an alternate method of obtaining it.

Combining multinuclear high-resolution solid-state MAS NMR and computational methods for resonance assignment of glutathione tripeptide.

PubMed

Sardo, Mariana; Siegel, Renée; Santos, Sérgio M; Rocha, João; Gomes, José R B; Mafra, Luis

2012-06-28

We present a complete set of experimental approaches for the NMR assignment of powdered tripeptide glutathione at natural isotopic abundance, based on J-coupling and dipolar NMR techniques combined with (1)H CRAMPS decoupling. To fully assign the spectra, two-dimensional (2D) high-resolution methods, such as (1)H-(13)C INEPT-HSQC/PRESTO heteronuclear correlations (HETCOR), (1)H-(1)H double-quantum (DQ), and (1)H-(14)N D-HMQC correlation experiments, have been used. To support the interpretation of the experimental data, periodic density functional theory calculations together with the GIPAW approach have been used to calculate the (1)H and (13)C chemical shifts. It is found that the shifts calculated with two popular plane wave codes (CASTEP and Quantum ESPRESSO) are in excellent agreement with the experimental results.

Atomic-resolution characterization of the effects of CdCl2 treatment on poly-crystalline CdTe thin films

NASA Astrophysics Data System (ADS)

Paulauskas, T.; Buurma, C.; Colegrove, E.; Guo, Z.; Sivananthan, S.; Chan, M. K. Y.; Klie, R. F.

2014-08-01

Poly-crystalline CdTe thin films on glass are used in commercial solar-cell superstrate devices. It is well known that post-deposition annealing of the CdTe thin films in a CdCl2 environment significantly increases the device performance, but a fundamental understanding of the effects of such annealing has not been achieved. In this Letter, we report a change in the stoichiometry across twin boundaries in CdTe and propose that native point defects alone cannot account for this variation. Upon annealing in CdCl2, we find that the stoichiometry is restored. Our experimental measurements using atomic-resolution high-angle annular dark field imaging, electron energy-loss spectroscopy, and energy dispersive X-ray spectroscopy in a scanning transmission electron microscope are supported by first-principles density functional theory calculations.

Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

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

Nanda, Kaushik D.; Krylov, Anna I.

The equation-of-motion coupled-cluster (EOM-CC) methods provide a robust description of electronically excited states and their properties. Here, we present a formalism for two-photon absorption (2PA) cross sections for the equation-of-motion for excitation energies CC with single and double substitutions (EOM-CC for electronically excited states with single and double substitutions) wave functions. Rather than the response theory formulation, we employ the expectation-value approach which is commonly used within EOM-CC, configuration interaction, and algebraic diagrammatic construction frameworks. In addition to canonical implementation, we also exploit resolution-of-the-identity (RI) and Cholesky decomposition (CD) for the electron-repulsion integrals to reduce memory requirements and to increasemore » parallel efficiency. The new methods are benchmarked against the CCSD and CC3 response theories for several small molecules. We found that the expectation-value 2PA cross sections are within 5% from the quadratic response CCSD values. The RI and CD approximations lead to small errors relative to the canonical implementation (less than 4%) while affording computational savings. RI/CD successfully address the well-known issue of large basis set requirements for 2PA cross sections calculations. The capabilities of the new code are illustrated by calculations of the 2PA cross sections for model chromophores of the photoactive yellow and green fluorescent proteins.« less

Ridging and strength in modeling the thickness distribution of Arctic sea ice

NASA Astrophysics Data System (ADS)

Flato, Gregory M.; Hibler, William D.

1995-09-01

A theory describing evolution of the ice thickness distribution (the probability density of ice thickness) was proposed by Thorndike et al. (1975) and has been used in several sea ice models. The advantage of this theory over the widely used two-level formulation is that it treats ridging explicitly as a redistribution of ice thickness, and ice strength as a function of energy losses incurred by ridge formation. However, the parameterization of these processes remains rather speculative and largely untested, and so our purpose here is to explore these parameterizations using a numerical model based on this theory. The model uses a 160-km resolution grid of the Arctic and 7 years of observed atmospheric forcing data (1979-1985). Monthly oceanic heat flux and current fields are obtained from a 40-km resolution coupled ice-ocean model run separately with the same forcing. By requiring the computed monthly mean ice drift to have the same magnitude as observed buoy drift, we estimate the primary strength parameter: the ratio of total to potential energy change during ridging. This ratio depends on the value of other parameters; however, the standard case has a ratio of 17 which is within the range estimated by Hopkins (1994) in simulations of individual ridging events. The effects of ridge redistribution and shear ridging parameters are illustrated by a series of sensitivity studies and comparisons between observed and modeled ice thickness distributions and ridge statistics. In addition, these comparisons highlight the following shortcomings of the thickness distribution theory as it is presently implemented: first, the process of first-year to multiyear ridge consolidation is ignored; and second, the observed preferential melt of thick ridged ice is not reproduced.

Interpretation of monoclinic hafnia valence electron energy-loss spectra by time-dependent density functional theory

NASA Astrophysics Data System (ADS)

Hung, L.; Guedj, C.; Bernier, N.; Blaise, P.; Olevano, V.; Sottile, F.

2016-04-01

We present the valence electron energy-loss spectrum and the dielectric function of monoclinic hafnia (m -HfO2) obtained from time-dependent density-functional theory (TDDFT) predictions and compared to energy-filtered spectroscopic imaging measurements in a high-resolution transmission-electron microscope. Fermi's golden rule density-functional theory (DFT) calculations can capture the qualitative features of the energy-loss spectrum, but we find that TDDFT, which accounts for local-field effects, provides nearly quantitative agreement with experiment. Using the DFT density of states and TDDFT dielectric functions, we characterize the excitations that result in the m -HfO2 energy-loss spectrum. The sole plasmon occurs between 13 and 16 eV, although the peaks ˜28 and above 40 eV are also due to collective excitations. We furthermore elaborate on the first-principles techniques used, their accuracy, and remaining discrepancies among spectra. More specifically, we assess the influence of Hf semicore electrons (5 p and 4 f ) on the energy-loss spectrum, and find that the inclusion of transitions from the 4 f band damps the energy-loss intensity in the region above 13 eV. We study the impact of many-body effects in a DFT framework using the adiabatic local-density approximation (ALDA) exchange-correlation kernel, as well as from a many-body perspective using "scissors operators" matched to an ab initio G W calculation to account for self-energy corrections. These results demonstrate some cancellation of errors between self-energy and excitonic effects, even for excitations from the Hf 4 f shell. We also simulate the dispersion with increasing momentum transfer for plasmon and collective excitation peaks.

Long-range speckle imaging theory, simulation, and brassboard results

NASA Astrophysics Data System (ADS)

Riker, Jim F.; Tyler, Glenn A.; Vaughn, Jeff L.

2017-09-01

In the SPIE 2016 Unconventional Imaging session, the authors laid out a breakthrough new theory for active array imaging that exploits the speckle return to generate a high-resolution picture of the target. Since then, we have pursued that theory even in long-range (<1000-km) engagement scenarios and shown how we can obtain that high-resolution image of the target using only a few illuminators, or by using many illuminators. There is a trade of illuminators versus receivers, but many combinations provide the same synthetic aperture resolution. We will discuss that trade, along with the corresponding radiometric and speckle-imaging Signal-to-Noise Ratios (SNR) for geometries that can fit on relatively small aircraft, such as an Unmanned Aerial Vehicle (UAV). Furthermore, we have simulated the performance of the technique, and we have created a laboratory version of the approach that is able to obtain high-resolution speckle imagery. The principal results presented in this paper are the Signal to Noise Ratios (SNR) for both the radiometric and the speckle imaging portions of the problem, and the simulated results obtained for representative arrays.

Understanding Defect-Stabilized Noncovalent Functionalization of Graphene

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

Zhou, Hua; Uysal, Ahmet; Anjos, Daniela M.

2015-09-01

The noncovalent functionalization of graphene by small molecule aromatic adsorbates, phenanthrenequinone (PQ), is investigated systematically by combining electrochemical characterization, high-resolution interfacial X-ray scattering, and ab initio density functional theory calculations. The findings in this study reveal that while PQ deposited on pristine graphene is unstable to electrochemical cycling, the prior introduction of defects and oxygen functionality (hydroxyl and epoxide groups) to the basal plane by exposure to atomic radicals (i.e., oxygen plasma) effectively stabilizes its noncovalent functionalization by PQ adsorption. The structure of adsorbed PQ molecules resembles the graphene layer stacking and is further stabilized by hydrogen bonding with terminalmore » hydroxyl groups that form at defect sites within the graphene basal plane. The stabilized PQ/graphene interface demonstrates persistent redox activity associated with proton-coupled-electron-transfer reactions. The resultant PQ adsorbed structure is essentially independent of electrochemical potentials. These results highlight a facile approach to enhance functionalities of the otherwise chemically inert graphene using noncovalent interactions.« less

Understanding Defect-Stabilized Noncovalent Functionalization of Graphene

DOE PAGES

Zhou, Hua; Uysal, Ahmet; Anjos, Daniela M.; ...

2015-09-01

For the noncovalent functionalization of graphene by small molecule aromatic adsorbates, phenanthrenequinone (PQ), is investigated systematically by combining electrochemical characterization, high-resolution interfacial X-ray scattering, and ab initio density functional theory calculations. The fi ndings in this study reveal that while PQ deposited on pristine graphene is unstable to electrochemical cycling, the prior introduction of defects and oxygen functionality (hydroxyl and epoxide groups) to the basal plane by exposure to atomic radicals (i.e., oxygen plasma) effectively stabilizes its noncovalent functionalization by PQ adsorption. Moreover, the structure of adsorbed PQ molecules resembles the graphene layer stacking and is further stabilized by hydrogenmore » bonding with terminal hydroxyl groups that form at defect sites within the graphene basal plane. The stabilized PQ/graphene interface demonstrates persistent redox activity associated with proton-coupled-electron-transfer reactions. The resultant PQ adsorbed structure is essentially independent of electrochemical potentials. Finally, these results highlight a facile approach to enhance functionalities of the otherwise chemically inert graphene using noncovalent interactions.« less

The resolution of point sources of light as analyzed by quantum detection theory

NASA Technical Reports Server (NTRS)

Helstrom, C. W.

1972-01-01

The resolvability of point sources of incoherent light is analyzed by quantum detection theory in terms of two hypothesis-testing problems. In the first, the observer must decide whether there are two sources of equal radiant power at given locations, or whether there is only one source of twice the power located midway between them. In the second problem, either one, but not both, of two point sources is radiating, and the observer must decide which it is. The decisions are based on optimum processing of the electromagnetic field at the aperture of an optical instrument. In both problems the density operators of the field under the two hypotheses do not commute. The error probabilities, determined as functions of the separation of the points and the mean number of received photons, characterize the ultimate resolvability of the sources.

Final Technical Report for SISGR: Ultrafast Molecular Scale Chemical Imaging

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

Hersam, Mark C.; Guest, Jeffrey R.; Guisinger, Nathan P.

2017-04-10

The Northwestern-Argonne SISGR program utilized newly developed instrumentation and techniques including integrated ultra-high vacuum tip-enhanced Raman spectroscopy/scanning tunneling microscopy (UHV-TERS/STM) and surface-enhanced femtosecond stimulated Raman scattering (SE-FSRS) to advance the spatial and temporal resolution of chemical imaging for the study of photoinduced dynamics of molecules on plasmonically active surfaces. An accompanying theory program addressed modeling of charge transfer processes using constrained density functional theory (DFT) in addition to modeling of SE-FSRS, thereby providing a detailed description of the excited state dynamics. This interdisciplinary and highly collaborative research resulted in 62 publications with ~ 48% of them being co-authored by multiplemore » SISGR team members. A summary of the scientific accomplishments from this SISGR program is provided in this final technical report.« less

Advanced RF and microwave functions based on an integrated optical frequency comb source.

PubMed

Xu, Xingyuan; Wu, Jiayang; Nguyen, Thach G; Shoeiby, Mehrdad; Chu, Sai T; Little, Brent E; Morandotti, Roberto; Mitchell, Arnan; Moss, David J

2018-02-05

We demonstrate advanced transversal radio frequency (RF) and microwave functions based on a Kerr optical comb source generated by an integrated micro-ring resonator. We achieve extremely high performance for an optical true time delay aimed at tunable phased array antenna applications, as well as reconfigurable microwave photonic filters. Our results agree well with theory. We show that our true time delay would yield a phased array antenna with features that include high angular resolution and a wide range of beam steering angles, while the microwave photonic filters feature high Q factors, wideband tunability, and highly reconfigurable filtering shapes. These results show that our approach is a competitive solution to implementing reconfigurable, high performance and potentially low cost RF and microwave signal processing functions for applications including radar and communication systems.

The minitrack tracking function description, volume 1

NASA Technical Reports Server (NTRS)

Englar, T. S., Jr.; Mango, S. A.; Roettcher, C. A.; Watters, D. L.

1973-01-01

The treatment of tracking data by the Minitrack system is described from the transmission of the nominal 136-MHz radio beacon energy from a satellite and the reception of this signal by the interferometer network through the ultimate derivation of the direction cosines (the angular coordinates of the vector from the tracking station to the spacecraft) as a function of time. Descriptions of some of the lesser-known functions operating on the system, such as the computer preprocessing program, are included. A large part of the report is devoted to the preprocessor, which provides for the data compression, smoothing, calibration correction, and ambiguity resolution of the raw interferometer phase tracking measurements teletyped from each of the worldwide Minitrack tracking stations to the central computer facility at Goddard Space Flight Center. An extensive bibliography of Minitrack hardware and theory is presented.

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition.

PubMed

Čársky, Petr; Čurík, Roman; Varga, Štefan

2012-03-21

The objective of this paper is to show that the density fitting (resolution of the identity approximation) can also be applied to Coulomb integrals of the type (k(1)(1)k(2)(1)|g(1)(2)g(2)(2)), where k and g symbols refer to plane-wave functions and gaussians, respectively. We have shown how to achieve the accuracy of these integrals that is needed in wave-function MO and density functional theory-type calculations using mixed Gaussian and plane-wave basis sets. The crucial issues for achieving such a high accuracy are application of constraints for conservation of the number electrons and components of the dipole moment, optimization of the auxiliary basis set, and elimination of round-off errors in the matrix inversion. © 2012 American Institute of Physics

Teaching Quantum Physics without Paradoxes

ERIC Educational Resources Information Center

Hobson, Art

2007-01-01

Although the resolution to the wave-particle paradox has been known for 80 years, it is seldom presented. Briefly, the resolution is that material particles and photons are the quanta of extended spatially continuous but energetically quantized fields. But because the resolution resides in quantum field theory and is not usually spelled out in…

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

Cataneo, Matteo; Rapetti, David; Lombriser, Lucas

We refine the mass and environment dependent spherical collapse model of chameleon f ( R ) gravity by calibrating a phenomenological correction inspired by the parameterized post-Friedmann framework against high-resolution N -body simulations. We employ our method to predict the corresponding modified halo mass function, and provide fitting formulas to calculate the enhancement of the f ( R ) halo abundance with respect to that of General Relativity (GR) within a precision of ∼< 5% from the results obtained in the simulations. Similar accuracy can be achieved for the full f ( R ) mass function on the condition thatmore » the modeling of the reference GR abundance of halos is accurate at the percent level. We use our fits to forecast constraints on the additional scalar degree of freedom of the theory, finding that upper bounds competitive with current Solar System tests are within reach of cluster number count analyses from ongoing and upcoming surveys at much larger scales. Importantly, the flexibility of our method allows also for this to be applied to other scalar-tensor theories characterized by a mass and environment dependent spherical collapse.« less

Photoelectron angular distributions from rotationally resolved autoionizing states of N 2

DOE PAGES

Chartrand, A. M.; McCormack, E. F.; Jacovella, U.; ...

2017-12-08

The single-photon, photoelectron-photoion coincidence spectrum of N 2 has been recorded at high (~1.5 cm -1) resolution in the region between the N 2 + X 2Σ g +, v + = 0 and 1 ionization thresholds by using a double imaging spectrometer and intense vacuum-ultraviolet light from the Synchrotron SOLEIL. This approach provides the relative photoionization cross section, the photoelectron energy distribution, and the photoelectron angular distribution as a function of photon energy. The region of interest contains autoionizing valence states, vibrationally autoionizing Rydberg states converging to vibrationally excited levels of the N 2 + X 2Σ g +more » ground state, and electronically autoionizing states converging to the N 2 + A 2Π and B 2Σ u + states. The wavelength resolution is sufficient to resolve rotational structure in the autoionizing states, but the electron energy resolution is insufficient to resolve rotational structure in the photoion spectrum. Here, a simplified approach based on multichannel quantum defect theory is used to predict the photoelectron angular distribution parameters, β, and the results are in reasonably good agreement with experiment.« less

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

Chartrand, A. M.; McCormack, E. F.; Jacovella, U.

The single-photon, photoelectron-photoion coincidence spectrum of N 2 has been recorded at high (~1.5 cm -1) resolution in the region between the N 2 + X 2Σ g +, v + = 0 and 1 ionization thresholds by using a double imaging spectrometer and intense vacuum-ultraviolet light from the Synchrotron SOLEIL. This approach provides the relative photoionization cross section, the photoelectron energy distribution, and the photoelectron angular distribution as a function of photon energy. The region of interest contains autoionizing valence states, vibrationally autoionizing Rydberg states converging to vibrationally excited levels of the N 2 + X 2Σ g +more » ground state, and electronically autoionizing states converging to the N 2 + A 2Π and B 2Σ u + states. The wavelength resolution is sufficient to resolve rotational structure in the autoionizing states, but the electron energy resolution is insufficient to resolve rotational structure in the photoion spectrum. Here, a simplified approach based on multichannel quantum defect theory is used to predict the photoelectron angular distribution parameters, β, and the results are in reasonably good agreement with experiment.« less

Defects in oxide surfaces studied by atomic force and scanning tunneling microscopy

PubMed Central

König, Thomas; Simon, Georg H; Heinke, Lars; Lichtenstein, Leonid

2011-01-01

Summary Surfaces of thin oxide films were investigated by means of a dual mode NC-AFM/STM. Apart from imaging the surface termination by NC-AFM with atomic resolution, point defects in magnesium oxide on Ag(001) and line defects in aluminum oxide on NiAl(110), respectively, were thoroughly studied. The contact potential was determined by Kelvin probe force microscopy (KPFM) and the electronic structure by scanning tunneling spectroscopy (STS). On magnesium oxide, different color centers, i.e., F0, F+, F2+ and divacancies, have different effects on the contact potential. These differences enabled classification and unambiguous differentiation by KPFM. True atomic resolution shows the topography at line defects in aluminum oxide. At these domain boundaries, STS and KPFM verify F2+-like centers, which have been predicted by density functional theory calculations. Thus, by determining the contact potential and the electronic structure with a spatial resolution in the nanometer range, NC-AFM and STM can be successfully applied on thin oxide films beyond imaging the topography of the surface atoms. PMID:21977410

The role of perceptual load in inattentional blindness.

PubMed

Cartwright-Finch, Ula; Lavie, Nilli

2007-03-01

Perceptual load theory offers a resolution to the long-standing early vs. late selection debate over whether task-irrelevant stimuli are perceived, suggesting that irrelevant perception depends upon the perceptual load of task-relevant processing. However, previous evidence for this theory has relied on RTs and neuroimaging. Here we tested the effects of load on conscious perception using the "inattentional blindness" paradigm. As predicted by load theory, awareness of a task-irrelevant stimulus was significantly reduced by higher perceptual load (with increased numbers of search items, or a harder discrimination vs. detection task). These results demonstrate that conscious perception of task-irrelevant stimuli critically depends upon the level of task-relevant perceptual load rather than intentions or expectations, thus enhancing the resolution to the early vs. late selection debate offered by the perceptual load theory.

Microscope Resolution.

ERIC Educational Resources Information Center

Higbie, J.

1981-01-01

Describes problems using the Jenkins and White approach and standard diffraction theory when dealing with the topic of finite conjugate, point-source resolution and how they may be resolved using the relatively obscure Abbe's sine theorem. (JN)

Watching a signaling protein function in real time via 100-ps time-resolved Laue crystallography

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

Schotte, Friedrich; Cho, Hyun Sun; Kaila, Ville R.I.

2012-11-06

To understand how signaling proteins function, it is necessary to know the time-ordered sequence of events that lead to the signaling state. We recently developed on the BioCARS 14-IDB beamline at the Advanced Photon Source the infrastructure required to characterize structural changes in protein crystals with near-atomic spatial resolution and 150-ps time resolution, and have used this capability to track the reversible photocycle of photoactive yellow protein (PYP) following trans-to-cis photoisomerization of its p-coumaric acid (pCA) chromophore over 10 decades of time. The first of four major intermediates characterized in this study is highly contorted, with the pCA carbonyl rotatedmore » nearly 90° out of the plane of the phenolate. A hydrogen bond between the pCA carbonyl and the Cys69 backbone constrains the chromophore in this unusual twisted conformation. Density functional theory calculations confirm that this structure is chemically plausible and corresponds to a strained cis intermediate. This unique structure is short-lived (~600 ps), has not been observed in prior cryocrystallography experiments, and is the progenitor of intermediates characterized in previous nanosecond time-resolved Laue crystallography studies. The structural transitions unveiled during the PYP photocycle include trans/cis isomerization, the breaking and making of hydrogen bonds, formation/relaxation of strain, and gated water penetration into the interior of the protein. This mechanistically detailed, near-atomic resolution description of the complete PYP photocycle provides a framework for understanding signal transduction in proteins, and for assessing and validating theoretical/computational approaches in protein biophysics.« less

A new blade element method for calculating the performance of high and intermediate solidity axial flow fans

NASA Technical Reports Server (NTRS)

Borst, H. V.

1978-01-01

A method is presented to design and predict the performance of axial flow rotors operating in a duct. The same method is suitable for the design of ducted fans and open propellers. The unified method is based on the blade element approach and the vortex theory for determining the three dimensional effects, so that two dimensional airfoil data can be used for determining the resultant force on each blade element. Resolution of this force in the thrust and torque planes and integration allows the total performance of the rotor, fan or propeller to be predicted. Three different methods of analysis, one based on a momentum flow theory; another on the vortex theory of propellers; and a third based on the theory of ducted fans, agree and reduce cascade airfoil data to single line as a function of the loading and induced angle of attack at values of constant inflow angle. The theory applies for any solidity from .01 to over 1 and any blade section camber. The effects of the duct and blade number can be determined so that the procedure applies over the entire range from two blade open propellers, to ducted helicopter tail rotors, to axial flow compressors with or without guide vanes, and to wind tunnel drive fans.

Isotope analysis in the transmission electron microscope.

PubMed

Susi, Toma; Hofer, Christoph; Argentero, Giacomo; Leuthner, Gregor T; Pennycook, Timothy J; Mangler, Clemens; Meyer, Jannik C; Kotakoski, Jani

2016-10-10

The Ångström-sized probe of the scanning transmission electron microscope can visualize and collect spectra from single atoms. This can unambiguously resolve the chemical structure of materials, but not their isotopic composition. Here we differentiate between two isotopes of the same element by quantifying how likely the energetic imaging electrons are to eject atoms. First, we measure the displacement probability in graphene grown from either 12 C or 13 C and describe the process using a quantum mechanical model of lattice vibrations coupled with density functional theory simulations. We then test our spatial resolution in a mixed sample by ejecting individual atoms from nanoscale areas spanning an interface region that is far from atomically sharp, mapping the isotope concentration with a precision better than 20%. Although we use a scanning instrument, our method may be applicable to any atomic resolution transmission electron microscope and to other low-dimensional materials.

Surface structure. Subatomic resolution force microscopy reveals internal structure and adsorption sites of small iron clusters.

PubMed

Emmrich, Matthias; Huber, Ferdinand; Pielmeier, Florian; Welker, Joachim; Hofmann, Thomas; Schneiderbauer, Maximilian; Meuer, Daniel; Polesya, Svitlana; Mankovsky, Sergiy; Ködderitzsch, Diemo; Ebert, Hubert; Giessibl, Franz J

2015-04-17

Clusters built from individual iron atoms adsorbed on surfaces (adatoms) were investigated by atomic force microscopy (AFM) with subatomic resolution. Single copper and iron adatoms appeared as toroidal structures and multiatom clusters as connected structures, showing each individual atom as a torus. For single adatoms, the toroidal shape of the AFM image depends on the bonding symmetry of the adatom to the underlying structure [twofold for copper on copper(110) and threefold for iron on copper(111)]. Density functional theory calculations support the experimental data. The findings correct our previous work, in which multiple minima in the AFM signal were interpreted as a reflection of the orientation of a single front atom, and suggest that dual and triple minima in the force signal are caused by dimer and trimer tips, respectively. Copyright © 2015, American Association for the Advancement of Science.

Manganese complex-catalyzed oxidation and oxidative kinetic resolution of secondary alcohols by hydrogen peroxide.

PubMed

Miao, Chengxia; Li, Xiao-Xi; Lee, Yong-Min; Xia, Chungu; Wang, Yong; Nam, Wonwoo; Sun, Wei

2017-11-01

The highly efficient catalytic oxidation and oxidative kinetic resolution (OKR) of secondary alcohols has been achieved using a synthetic manganese catalyst with low loading and hydrogen peroxide as an environmentally benign oxidant in the presence of a small amount of sulfuric acid as an additive. The product yields were high (up to 93%) for alcohol oxidation and the enantioselectivity was excellent (>90% ee) for the OKR of secondary alcohols. Mechanistic studies revealed that alcohol oxidation occurs via hydrogen atom (H-atom) abstraction from an α-CH bond of the alcohol substrate and a two-electron process by an electrophilic Mn-oxo species. Density functional theory calculations revealed the difference in reaction energy barriers for H-atom abstraction from the α-CH bonds of R - and S -enantiomers by a chiral high-valent manganese-oxo complex, supporting the experimental result from the OKR of secondary alcohols.

Design of a multi-spectral imager built using the compressive sensing single-pixel camera architecture

NASA Astrophysics Data System (ADS)

McMackin, Lenore; Herman, Matthew A.; Weston, Tyler

2016-02-01

We present the design of a multi-spectral imager built using the architecture of the single-pixel camera. The architecture is enabled by the novel sampling theory of compressive sensing implemented optically using the Texas Instruments DLP™ micro-mirror array. The array not only implements spatial modulation necessary for compressive imaging but also provides unique diffractive spectral features that result in a multi-spectral, high-spatial resolution imager design. The new camera design provides multi-spectral imagery in a wavelength range that extends from the visible to the shortwave infrared without reduction in spatial resolution. In addition to the compressive imaging spectrometer design, we present a diffractive model of the architecture that allows us to predict a variety of detailed functional spatial and spectral design features. We present modeling results, architectural design and experimental results that prove the concept.

Towards a framework for the elicitation of dilemmas.

PubMed

Burger, Marc J C

2008-08-01

This paper covers the main findings of the doctoral research that was concerned with seeking to extend aspects of dilemma theory. In professional practice, the Trompenaars Hampden-Turner Dilemma Reconciliation Process(TM) is a vehicle delivering dilemma theory in application. It informs a manager or leader on how to explore the dilemmas they face, how to reconcile the tensions that result, and how to structure the action steps for implementing the reconciled solutions. This vehicle forms the professional practice of the author who seeks to bring more rigor to consulting practice and thereby also contribute to theory development in the domain. The critical review of dilemma theory reveals that previous authors are inconsistent and variously invalid in their use of the terms 'dilemma theory,' 'dilemma methodology,' 'dilemma process,' 'dilemma reconciliation,' etc., and therefore an attempt is made to resolve these inconsistencies by considering whether 'dilemmaism' at the meta-level might be positioned as a new paradigm of inquiry for (management) research that embodies ontological, epistemological, and methodical premises that frame an approach to the resolution of real world business problems in (multi) disciplinary; (multi) functional and (multi) cultural business environments. This research offers contributions to knowledge, professional practice and theory development from the exploration of the SPID model as a way to make the elicitation of dilemmas more rigorous and structured and in the broader context of exploring 'dilemmaism' as a new paradigm of inquiry.

A compact high resolution ion mobility spectrometer for fast trace gas analysis.

PubMed

Kirk, Ansgar T; Allers, Maria; Cochems, Philipp; Langejuergen, Jens; Zimmermann, Stefan

2013-09-21

Drift tube ion mobility spectrometers (IMS) are widely used for fast trace gas detection in air, but portable compact systems are typically very limited in their resolving power. Decreasing the initial ion packet width improves the resolution, but is generally associated with a reduced signal-to-noise-ratio (SNR) due to the lower number of ions injected into the drift region. In this paper, we present a refined theory of IMS operation which employs a combined approach for the analysis of the ion drift and the subsequent amplification to predict both the resolution and the SNR of the measured ion current peak. This theoretical analysis shows that the SNR is not a function of the initial ion packet width, meaning that compact drift tube IMS with both very high resolution and extremely low limits of detection can be designed. Based on these implications, an optimized combination of a compact drift tube with a length of just 10 cm and a transimpedance amplifier has been constructed with a resolution of 183 measured for the positive reactant ion peak (RIP(+)), which is sufficient to e.g. separate the RIP(+) from the protonated acetone monomer, even though their drift times only differ by a factor of 1.007. Furthermore, the limits of detection (LODs) for acetone are 180 pptv within 1 s of averaging time and 580 pptv within only 100 ms.

Necessary and sufficient condition for the realization of the complex wavelet

NASA Astrophysics Data System (ADS)

Keita, Alpha; Qing, Qianqin; Wang, Nengchao

1997-04-01

Wavelet theory is a whole new signal analysis theory in recent years, and the appearance of which is attracting lots of experts in many different fields giving it a deepen study. Wavelet transformation is a new kind of time. Frequency domain analysis method of localization in can-be- realized time domain or frequency domain. It has many perfect characteristics that many other kinds of time frequency domain analysis, such as Gabor transformation or Viginier. For example, it has orthogonality, direction selectivity, variable time-frequency domain resolution ratio, adjustable local support, parsing data in little amount, and so on. All those above make wavelet transformation a very important new tool and method in signal analysis field. Because the calculation of complex wavelet is very difficult, in application, real wavelet function is used. In this paper, we present a necessary and sufficient condition that the real wavelet function can be obtained by the complex wavelet function. This theorem has some significant values in theory. The paper prepares its technique from Hartley transformation, then, it gives the complex wavelet was a signal engineering expert. His Hartley transformation, which also mentioned by Hartley, had been overlooked for about 40 years, for the social production conditions at that time cannot help to show its superiority. Only when it came to the end of 70s and the early 80s, after the development of the fast algorithm of Fourier transformation and the hardware implement to some degree, the completely some positive-negative transforming method was coming to take seriously. W transformation, which mentioned by Zhongde Wang, pushed the studying work of Hartley transformation and its fast algorithm forward. The kernel function of Hartley transformation.

Bringing Curriculum Theory and Didactics Together: A Deweyan Perspective

ERIC Educational Resources Information Center

Deng, Zongyi

2016-01-01

Using Dewey's method of resolution for resolving a dualism exemplified in "The Child and the Curriculum," this article reconciles and brings together two rival schools of thought--curriculum theory and didactics--in China. The central thesis is that the rapprochement requires a reconceptualisation of curriculum theory and didactics in…

Development of high resolution target monitor.

DOT National Transportation Integrated Search

2008-01-01

The proposed High-resolution Target Movement Monitor uses triangulation theory but in a unique way. Unlike the commercially available triangulation systems which use sensing diodes to perceive reflected laser signatures and are limited to very short ...

Unraveling orbital hybridization of triplet emitters at the metal-organic interface.

PubMed

Ewen, Pascal R; Sanning, Jan; Doltsinis, Nikos L; Mauro, Matteo; Strassert, Cristian A; Wegner, Daniel

2013-12-27

We have investigated the structural and electronic properties of phosphorescent planar platinum(II) complexes at the interface of Au(111) with submolecular resolution using combined scanning tunneling microscopy and spectroscopy as well as density functional theory. Our analysis shows that molecule-substrate coupling and lateral intermolecular interactions are weak. While the ligand orbitals remain essentially unchanged upon contact with the substrate, we found modified electronic behavior at the Pt atom due to local hybridization and charge transfer to the substrate. Thus, this novel class of phosphorescent molecules exhibits well-defined and tunable interaction with its local environment.

The Black Hole Information Paradox and the Collapse of the Wave Function

NASA Astrophysics Data System (ADS)

Okon, Elias; Sudarsky, Daniel

2015-04-01

The black hole information paradox arises from an apparent conflict between the Hawking black hole radiation and the fact that time evolution in quantum mechanics is unitary. The trouble is that while the former suggests that information of a system falling into a black hole disappears, the latter implies that information must be conserved. In this work we discuss the current divergence in views regarding the paradox, we evaluate the role that objective collapse theories could play in its resolution and we propose a link between spontaneous collapse events and microscopic virtual black holes.

Making Mn substitutional impurities in InAs using a scanning tunneling microscope.

PubMed

Song, Young Jae; Erwin, Steven C; Rutter, Gregory M; First, Phillip N; Zhitenev, Nikolai B; Stroscio, Joseph A

2009-12-01

We describe in detail an atom-by-atom exchange manipulation technique using a scanning tunneling microscope probe. As-deposited Mn adatoms (Mn(ad)) are exchanged one-by-one with surface In atoms (In(su)) to create a Mn surface-substitutional (Mn(In)) and an exchanged In adatom (In(ad)) by an electron tunneling induced reaction Mn(ad) + In(su) --> Mn(In) + In(ad) on the InAs(110) surface. In combination with density-functional theory and high resolution scanning tunneling microscopy imaging, we have identified the reaction pathway for the Mn and In atom exchange.

Feasibility of a 90° electric sector energy analyzer for low energy ion beam characterization

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

Mahinay, C. L. S., E-mail: cmahinay@nip.upd.edu.ph; Ramos, H. J.; Wada, M.

2015-02-15

A simple formula to calculate refocusing by locating the output slit at a specific distance away from the exit of 90° ion deflecting electric sector is given. Numerical analysis is also performed to calculate the ion beam trajectories for different values of the initial angular deviation of the beam. To validate the theory, a compact (90 mm × 5.5 mm × 32 mm) 90° sector ESA is fabricated which can fit through the inner diameter of a conflat 70 vacuum flange. Experimental results show that the dependence of resolution upon the distance between the sector exit and the Faraday cupmore » agrees with the theory. The fabricated 90° sector electrostatic energy analyzer was then used to measure the space resolved ion energy distribution functions of an ion beam with the energy as low as 600 eV.« less

Cerebral White Matter Integrity and Cognitive Aging: Contributions from Diffusion Tensor Imaging

PubMed Central

Madden, David J.; Bennett, Ilana J.; Song, Allen W.

2009-01-01

The integrity of cerebral white matter is critical for efficient cognitive functioning, but little is known regarding the role of white matter integrity in age-related differences in cognition. Diffusion tensor imaging (DTI) measures the directional displacement of molecular water and as a result can characterize the properties of white matter that combine to restrict diffusivity in a spatially coherent manner. This review considers DTI studies of aging and their implications for understanding adult age differences in cognitive performance. Decline in white matter integrity contributes to a disconnection among distributed neural systems, with a consistent effect on perceptual speed and executive functioning. The relation between white matter integrity and cognition varies across brain regions, with some evidence suggesting that age-related effects exhibit an anterior-posterior gradient. With continued improvements in spatial resolution and integration with functional brain imaging, DTI holds considerable promise, both for theories of cognitive aging and for translational application. PMID:19705281

The Specialization of Function: Cognitive and Neural Perspectives

PubMed Central

Mahon, Bradford Z.; Cantlon, Jessica F.

2014-01-01

A unifying theme that cuts across all research areas and techniques in the cognitive and brain sciences is whether there is specialization of function at levels of processing that are ‘abstracted away’ from sensory inputs and motor outputs. Any theory that articulates claims about specialization of function in the mind/brain confronts the following types of interrelated questions, each of which carries with it certain theoretical commitments. What methods are appropriate for decomposing complex cognitive and neural processes into their constituent parts? How do cognitive processes map onto neural processes, and at what resolution are they related? What types of conclusions can be drawn about the structure of mind from dissociations observed at the neural level, and vice versa? The contributions that form this Special Issue of Cognitive Neuropsychology represent recent reflections on these and other issues from leading researchers in different areas of the cognitive and brain sciences. PMID:22185234

Efficient Computation of Info-Gap Robustness for Finite Element Models

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

Stull, Christopher J.; Hemez, Francois M.; Williams, Brian J.

2012-07-05

A recent research effort at LANL proposed info-gap decision theory as a framework by which to measure the predictive maturity of numerical models. Info-gap theory explores the trade-offs between accuracy, that is, the extent to which predictions reproduce the physical measurements, and robustness, that is, the extent to which predictions are insensitive to modeling assumptions. Both accuracy and robustness are necessary to demonstrate predictive maturity. However, conducting an info-gap analysis can present a formidable challenge, from the standpoint of the required computational resources. This is because a robustness function requires the resolution of multiple optimization problems. This report offers anmore » alternative, adjoint methodology to assess the info-gap robustness of Ax = b-like numerical models solved for a solution x. Two situations that can arise in structural analysis and design are briefly described and contextualized within the info-gap decision theory framework. The treatments of the info-gap problems, using the adjoint methodology are outlined in detail, and the latter problem is solved for four separate finite element models. As compared to statistical sampling, the proposed methodology offers highly accurate approximations of info-gap robustness functions for the finite element models considered in the report, at a small fraction of the computational cost. It is noted that this report considers only linear systems; a natural follow-on study would extend the methodologies described herein to include nonlinear systems.« less

Determination of the binding energies of the np Rydberg states of H{sub 2}, HD, and D{sub 2} from high-resolution spectroscopic data by multichannel quantum-defect theory

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

Sprecher, Daniel; Merkt, Frédéric, E-mail: frederic.merkt@phys.chem.ethz.ch; Jungen, Christian

2014-03-14

Multichannel quantum-defect theory (MQDT) is used to calculate the electron binding energies of np Rydberg states of H{sub 2}, HD, and D{sub 2} around n = 60 at an accuracy of better than 0.5 MHz. The theory includes the effects of rovibronic channel interactions and the hyperfine structure, and has been extended to the calculation of the asymmetric hyperfine structure of Rydberg states of a heteronuclear diatomic molecule (HD). Starting values for the eigenquantum-defect parameters of MQDT were extracted from ab initio potential-energy functions for the low-lying p Rydberg states of molecular hydrogen and subsequently refined in a global weighted fitmore » to available experimental data on the singlet and triplet Rydberg states of H{sub 2} and D{sub 2}. The electron binding energies of high-np Rydberg states derived in this work represent important quantities for future determinations of the adiabatic ionization energies of H{sub 2}, HD, and D{sub 2} at sub-MHz accuracy.« less

molgw 1: Many-body perturbation theory software for atoms, molecules, and clusters

DOE PAGES

Bruneval, Fabien; Rangel, Tonatiuh; Hamed, Samia M.; ...

2016-07-12

Here, we summarize the MOLGW code that implements density-functional theory and many-body perturbation theory in a Gaussian basis set. The code is dedicated to the calculation of the many-body self-energy within the GW approximation and the solution of the Bethe–Salpeter equation. These two types of calculations allow the user to evaluate physical quantities that can be compared to spectroscopic experiments. Quasiparticle energies, obtained through the calculation of the GW self-energy, can be compared to photoemission or transport experiments, and neutral excitation energies and oscillator strengths, obtained via solution of the Bethe–Salpeter equation, are measurable by optical absorption. The implementation choicesmore » outlined here have aimed at the accuracy and robustness of calculated quantities with respect to measurements. Furthermore, the algorithms implemented in MOLGW allow users to consider molecules or clusters containing up to 100 atoms with rather accurate basis sets, and to choose whether or not to apply the resolution-of-the-identity approximation. Finally, we demonstrate the parallelization efficacy of the MOLGW code over several hundreds of processors.« less

Priming the search for cosmic superstrings using GADGET2 simulations

NASA Astrophysics Data System (ADS)

Cousins, Bryce; Jia, Hewei; Braverman, William; Chernoff, David

2018-01-01

String theory is an extensive mathematical theory which, despite its broad explanatory power, is still lacking empirical support. However, this may change when considering the scope of cosmology, where “cosmic superstrings” may serve as observational evidence. According to string theory, these superstrings were stretched to cosmic scales in the early Universe and may now be detectable, via microlensing or gravitational radiation. Negative results from prior surveys have put some limits on superstring properties, so to investigate the parameter space more effectively, we ask: “where should we expect to find cosmic superstrings, and how many should we predict?” This research investigates these questions by simulating cosmic string behavior during structure formation in the universe using GADGET2. The sizes and locations of superstring clusters are assessed using kernel density estimation and radial correlation functions. Currently, only preliminary small-scale simulations have been performed, producing superstring clustering with low sensitivity. However, future simulations of greater magnitude will offer far higher resolution, allowing us to more precisely track superstring behavior within structures. Such results will guide future searches, most imminently those made possible by LSST and WFIRST.

Merging Psychophysical and Psychometric Theory to Estimate Global Visual State Measures from Forced-Choices

NASA Astrophysics Data System (ADS)

Massof, Robert W.; Schmidt, Karen M.; Laby, Daniel M.; Kirschen, David; Meadows, David

2013-09-01

Visual acuity, a forced-choice psychophysical measure of visual spatial resolution, is the sine qua non of clinical visual impairment testing in ophthalmology and optometry patients with visual system disorders ranging from refractive error to retinal, optic nerve, or central visual system pathology. Visual acuity measures are standardized against a norm, but it is well known that visual acuity depends on a variety of stimulus parameters, including contrast and exposure duration. This paper asks if it is possible to estimate a single global visual state measure from visual acuity measures as a function of stimulus parameters that can represent the patient's overall visual health state with a single variable. Psychophysical theory (at the sensory level) and psychometric theory (at the decision level) are merged to identify the conditions that must be satisfied to derive a global visual state measure from parameterised visual acuity measures. A global visual state measurement model is developed and tested with forced-choice visual acuity measures from 116 subjects with no visual impairments and 560 subjects with uncorrected refractive error. The results are in agreement with the expectations of the model.

Preparation of a novel dual-function strong cation exchange/hydrophobic interaction chromatography stationary phase for protein separation.

PubMed

Zhao, Kailou; Yang, Li; Wang, Xuejiao; Bai, Quan; Yang, Fan; Wang, Fei

2012-08-30

We have explored a novel dual-function stationary phase which combines both strong cation exchange (SCX) and hydrophobic interaction chromatography (HIC) characteristics. The novel dual-function stationary phase is based on porous and spherical silica gel functionalized with ligand containing sulfonic and benzyl groups capable of electrostatic and hydrophobic interaction functionalities, which displays HIC character in a high salt concentration, and IEC character in a low salt concentration in mobile phase employed. As a result, it can be employed to separate proteins with SCX and HIC modes, respectively. The resolution and selectivity of the dual-function stationary phase were evaluated under both HIC and SCX modes with standard proteins and can be comparable to that of conventional IEC and HIC columns. More than 96% of mass and bioactivity recoveries of proteins can be achieved in both HIC and SCX modes, respectively. The results indicated that the novel dual-function column could replace two individual SCX and HIC columns for protein separation. Mixed retention mechanism of proteins on this dual-function column based on stoichiometric displacement theory (SDT) in LC was investigated to find the optimal balance of the magnitude of electrostatic and hydrophobic interactions between protein and the ligand on the silica surface in order to obtain high resolution and selectivity for protein separation. In addition, the effects of the hydrophobicity of the ligand of the dual-function packings and pH of the mobile phase used on protein separation were also investigated in detail. The results show that the ligand with suitable hydrophobicity to match the electrostatic interaction is very important to prepare the dual-function stationary phase, and a better resolution and selectivity can be obtained at pH 6.5 in SCX mode. Therefore, the dual-function column can replace two individual SCX and HIC columns for protein separation and be used to set up two-dimensional liquid chromatography with a single column (2DLC-1C), which can also be employed to separate three kinds of active proteins completely, such as lysozyme, ovotransferrin and ovalbumin from egg white. The result is very important not only to the development of new 2DLC technology with a single column for proteomics, but also to recombinant protein drug production for saving column expense and simplifying the process in biotechnology. Copyright © 2012 Elsevier B.V. All rights reserved.

Visibility of wavelet quantization noise

NASA Technical Reports Server (NTRS)

Watson, A. B.; Yang, G. Y.; Solomon, J. A.; Villasenor, J.

1997-01-01

The discrete wavelet transform (DWT) decomposes an image into bands that vary in spatial frequency and orientation. It is widely used for image compression. Measures of the visibility of DWT quantization errors are required to achieve optimal compression. Uniform quantization of a single band of coefficients results in an artifact that we call DWT uniform quantization noise; it is the sum of a lattice of random amplitude basis functions of the corresponding DWT synthesis filter. We measured visual detection thresholds for samples of DWT uniform quantization noise in Y, Cb, and Cr color channels. The spatial frequency of a wavelet is r 2-lambda, where r is display visual resolution in pixels/degree, and lambda is the wavelet level. Thresholds increase rapidly with wavelet spatial frequency. Thresholds also increase from Y to Cr to Cb, and with orientation from lowpass to horizontal/vertical to diagonal. We construct a mathematical model for DWT noise detection thresholds that is a function of level, orientation, and display visual resolution. This allows calculation of a "perceptually lossless" quantization matrix for which all errors are in theory below the visual threshold. The model may also be used as the basis for adaptive quantization schemes.

High-Resolution Tracking Asymmetric Lithium Insertion and Extraction and Local Structure Ordering in SnS2.

PubMed

Gao, Peng; Wang, Liping; Zhang, Yu-Yang; Huang, Yuan; Liao, Lei; Sutter, Peter; Liu, Kaihui; Yu, Dapeng; Wang, En-Ge

2016-09-14

In the rechargeable lithium ion batteries, the rate capability and energy efficiency are largely governed by the lithium ion transport dynamics and phase transition pathways in electrodes. Real-time and atomic-scale tracking of fully reversible lithium insertion and extraction processes in electrodes, which would ultimately lead to mechanistic understanding of how the electrodes function and why they fail, is highly desirable but very challenging. Here, we track lithium insertion and extraction in the van der Waals interactions dominated SnS2 by in situ high-resolution TEM method. We find that the lithium insertion occurs via a fast two-phase reaction to form expanded and defective LiSnS2, while the lithium extraction initially involves heterogeneous nucleation of intermediate superstructure Li0.5SnS2 domains with a 1-4 nm size. Density functional theory calculations indicate that the Li0.5SnS2 is kinetically favored and structurally stable. The asymmetric reaction pathways may supply enlightening insights into the mechanistic understanding of the underlying electrochemistry in the layered electrode materials and also suggest possible alternatives to the accepted explanation of the origins of voltage hysteresis in the intercalation electrode materials.

Dependency Network Analysis (DEPNA) Reveals Context Related Influence of Brain Network Nodes

PubMed Central

Jacob, Yael; Winetraub, Yonatan; Raz, Gal; Ben-Simon, Eti; Okon-Singer, Hadas; Rosenberg-Katz, Keren; Hendler, Talma; Ben-Jacob, Eshel

2016-01-01

Communication between and within brain regions is essential for information processing within functional networks. The current methods to determine the influence of one region on another are either based on temporal resolution, or require a predefined model for the connectivity direction. However these requirements are not always achieved, especially in fMRI studies, which have poor temporal resolution. We thus propose a new graph theory approach that focuses on the correlation influence between selected brain regions, entitled Dependency Network Analysis (DEPNA). Partial correlations are used to quantify the level of influence of each node during task performance. As a proof of concept, we conducted the DEPNA on simulated datasets and on two empirical motor and working memory fMRI tasks. The simulations revealed that the DEPNA correctly captures the network’s hierarchy of influence. Applying DEPNA to the functional tasks reveals the dynamics between specific nodes as would be expected from prior knowledge. To conclude, we demonstrate that DEPNA can capture the most influencing nodes in the network, as they emerge during specific cognitive processes. This ability opens a new horizon for example in delineating critical nodes for specific clinical interventions. PMID:27271458

Transboundary water conflict resolution mechanisms: toward convergence between theory and practice

NASA Astrophysics Data System (ADS)

Tayia, Ahmed; Madani, Kaveh

2016-04-01

Transboundary waters are expected be one of the biggest challenges for human development over the next decades. The growing global water scarcity and interdependence among water-sharing countries have created tensions over shared water resources around the world. Therefore, interest in studying transboundary water conflict resolution has grown over the last decades. This research focuses on transboundary water resources conflict resolution mechanisms. A more a specific concern is to explore the mechanisms of allocating of transboundary water resources among riparian states. The literature of transboundary water resources conflict has brought various approaches for allocating of transboundary water resources among riparian countries. Some of these approaches have focused on the negotiation process, such the Alternative Dispute Resolution (ADR). Other approaches have analysed the economic dimension of transboundary water disputes, in an attempt to identify optimal economic criteria for water allocation, such as the "social planner" approach and the "water market" approach. A more comprehensive approach has been provided by game theory that has brought together the economic and political dimensions of the water dispute management. The study attempts to provide a map for the relation between theory and practice in the field of transboundary water conflict resolution. Therefore, it explores the approaches that have been used to analyse real transboundary water disputes management. Moreover, it examines the approaches that have been suggested in literature as mechanisms of transboundary water conflict resolution. Finally, it identifies the techniques that have been used in practice to solve transboundary water conflicts and attempts to evaluate the sustainability of the resulting regulatory institutional arrangements.

A “re-vitalized” Greenwood and Williamson model of elastic contact between fractal surfaces

NASA Astrophysics Data System (ADS)

Ciavarella, M.; Delfine, V.; Demelio, G.

2006-12-01

Greenwood and Williamson in 1966 (GW) proposed a theory of elastic contact mechanics of rough surfaces which is today the foundation of many theories in tribology (friction, adhesion, thermal and electrical conductance, wear, etc.). However, the theory has periodically received criticisms for the "resolution-dependence" of the asperity features. Greenwood himself has recently concluded that: "The introduction by Greenwood and Williamson in 1966 of the definition of a 'peak' as a point higher than its neighbours on a profile sampled at a finite sampling interval was, in retrospect, a mistake, although it is possible that it was a necessary mistake" [Greenwood and Wu, 2001. Surface roughness and contact: an apology. Meccanica 36 (6), 617-630]. We propose a "discrete" version of the GW model, keeping the approximation of a surface by quadratic functions near summits, where the summit arrangement is found from numerical realizations or real surfaces scans. The contact is then solved either summing the Hertzian relationships, or considering interaction effects to the first-order in a very efficient algorithm. We conduct experiments on Weierstrass-Mandelbrot fractal surfaces, concluding that: the real contact area-load relationship is well captured by the original GW theoretical model, once the correct mean radius is used. The relationship is robust and shows relatively little scatter; the conductance-load relationship is vice versa only approximately given by the original GW theoretical model. Significant deviations from linearity and significant scatter seem to be found, particularly at low fractal dimensions; the load, area and conductance dependences with separation show significant dependence on the actual phase arrangements, and hence significant scatter at large separations. Effect of interaction is seen strongly at low separations, where scatter is minimal. The discrete GW model permits to include these effects, except when the asperity description breaks down. Refinements of the original GW theory using the full random process theory (such as that by Bush Gibson and Thomas, BGT) result only in small improvements with a significant additional complication. However, the BGT relationship between contact area and load at low loads is more accurate than the more recent theory by Persson. The distribution derived from the original GW theory has been obtained, and shown to be closer to the numerical results than that predicted by the Persson model, even if the area error is removed. It is concluded that the original GW theory deserves the general success received so far, since the resolution-dependence of geometrical features is an intrinsic feature of "fractals" but not a problem for the GW theory, when interaction effects are included.

Is the Cortical Deficit in Amblyopia Due to Reduced Cortical Magnification, Loss of Neural Resolution, or Neural Disorganization?

PubMed

Clavagnier, Simon; Dumoulin, Serge O; Hess, Robert F

2015-11-04

The neural basis of amblyopia is a matter of debate. The following possibilities have been suggested: loss of foveal cells, reduced cortical magnification, loss of spatial resolution of foveal cells, and topographical disarray in the cellular map. To resolve this we undertook a population receptive field (pRF) functional magnetic resonance imaging analysis in the central field in humans with moderate-to-severe amblyopia. We measured the relationship between averaged pRF size and retinal eccentricity in retinotopic visual areas. Results showed that cortical magnification is normal in the foveal field of strabismic amblyopes. However, the pRF sizes are enlarged for the amblyopic eye. We speculate that the pRF enlargement reflects loss of cellular resolution or an increased cellular positional disarray within the representation of the amblyopic eye. The neural basis of amblyopia, a visual deficit affecting 3% of the human population, remains a matter of debate. We undertook the first population receptive field functional magnetic resonance imaging analysis in participants with amblyopia and compared the projections from the amblyopic and fellow normal eye in the visual cortex. The projection from the amblyopic eye was found to have a normal cortical magnification factor, enlarged population receptive field sizes, and topographic disorganization in all early visual areas. This is consistent with an explanation of amblyopia as an immature system with a normal complement of cells whose spatial resolution is reduced and whose topographical map is disordered. This bears upon a number of competing theories for the psychophysical defect and affects future treatment therapies. Copyright © 2015 the authors 0270-6474/15/3514740-16$15.00/0.

Lithium indium diselenide: A new scintillator for neutron imaging

DOE PAGES

Lukosi, Eric; Herrera, Elan; Hamm, Daniel; ...

2016-05-20

Lithium indium diselenide, 6LiInSe 2 or LISe, is a newly developed neutron detection material that shows both semiconducting and scintillating properties. The 24% atomic density of 6Li yields a thermal neutron mean free path of only 920 μm. This paper reports on the performance of LISe crystals in scintillation mode for its potential use as a converter screen for thermal/cold neutron imaging. The spatial resolution of LISe, determined using a 10% value of the Modulation Transfer Function (MTF), was found to not scale linearly with thickness. Crystals having a thickness of 450 μm or larger resulted in an average spatialmore » resolution of 67 μm, and the thinner crystals exhibited an increase in spatial resolution down to the Nyquist frequency of the CCD. The highest measured spatial resolution of 198 μm thick LISe (27 μm) outperforms a commercial 50 μm thick ZnS(Cu): 6LiF scintillation screen (100 μm) by more than a factor of three. For the thicknesses considered in this study, it has been found that the light yield of LISe did not scale with its thickness, suggesting the need for optimizing the synthesis to enhance the scintillation mechanism. Absorption measurements indicate that the 6Li concentration is uniform throughout the samples and its absorption efficiency as a function of thickness follows general nuclear theory, indicating that the variation in apparent brightness is likely due to a combination of particle escape, light transport, and activation of the scintillation mechanisms. As a result, the presence of 115In and its long-lived 116In activation product did not result in ghosting (memory of past neutron exposure), demonstrating potential for using LISe for imaging transient systems.« less

Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory

NASA Astrophysics Data System (ADS)

Filatov, Michael; Cremer, Dieter

2005-02-01

The regular approximation to the normalized elimination of the small component (NESC) in the modified Dirac equation has been developed and presented in matrix form. The matrix form of the infinite-order regular approximation (IORA) expressions, obtained in [Filatov and Cremer, J. Chem. Phys. 118, 6741 (2003)] using the resolution of the identity, is the exact matrix representation and corresponds to the zeroth-order regular approximation to NESC (NESC-ZORA). Because IORA (=NESC-ZORA) is a variationally stable method, it was used as a suitable starting point for the development of the second-order regular approximation to NESC (NESC-SORA). As shown for hydrogenlike ions, NESC-SORA energies are closer to the exact Dirac energies than the energies from the fifth-order Douglas-Kroll approximation, which is much more computationally demanding than NESC-SORA. For the application of IORA (=NESC-ZORA) and NESC-SORA to many-electron systems, the number of the two-electron integrals that need to be evaluated (identical to the number of the two-electron integrals of a full Dirac-Hartree-Fock calculation) was drastically reduced by using the resolution of the identity technique. An approximation was derived, which requires only the two-electron integrals of a nonrelativistic calculation. The accuracy of this approach was demonstrated for heliumlike ions. The total energy based on the approximate integrals deviates from the energy calculated with the exact integrals by less than 5×10-9hartree units. NESC-ZORA and NESC-SORA can easily be implemented in any nonrelativistic quantum chemical program. Their application is comparable in cost with that of nonrelativistic methods. The methods can be run with density functional theory and any wave function method. NESC-SORA has the advantage that it does not imply a picture change.

Revisiting the hydration structure of aqueous Na +

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

Galib, M.; Baer, M. D.; Skinner, L. B.

In this paper, a combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na +. The high spatial resolution of the XRD measurements corresponds to Qmax = 24 Å –1 while the first-reported Na K-edge EXAFS measurements have a spatial resolution corresponding to 2k = Qmax = 16 Å –1. Both provide an accurate measure of the shape and position of the first peak in the Na–O pair distribution function, g NaO(r). The measured Na–O distances of 2.384 ± 0.003 Å (XRD) and 2.37 ± 0.024 Åmore » (EXAFS) are in excellent agreement. These measurements show a much shorter Na–O distance than generally reported in the experimental literature (Na–O avg ~ 2.44 Å) although the current measurements are in agreement with recent neutron diffraction measurements. The measured Na–O coordination number from XRD is 5.5 ± 0.3. The measured structure is compared with both classical and first-principles density functional theory (DFT) simulations. Both of the DFT-based methods, revPBE and BLYP, predict a Na–O distance that is too long by about 0.05 Å with respect to the experimental data (EXAFS and XRD). The inclusion of dispersion interactions (–D3 and –D2) significantly worsens the agreement with experiment by further increasing the Na–O distance by 0.07 Å. In contrast, the use of a classical Na–O Lennard-Jones potential with SPC/E water accurately predicts the Na–O distance as 2.39 Å although the Na–O peak is over-structured with respect to experiment.« less

Revisiting the hydration structure of aqueous Na +

DOE PAGES

Galib, M.; Baer, M. D.; Skinner, L. B.; ...

2017-02-27

In this paper, a combination of theory, X-ray diffraction (XRD) and extended x-ray absorption fine structure (EXAFS) are used to probe the hydration structure of aqueous Na +. The high spatial resolution of the XRD measurements corresponds to Qmax = 24 Å –1 while the first-reported Na K-edge EXAFS measurements have a spatial resolution corresponding to 2k = Qmax = 16 Å –1. Both provide an accurate measure of the shape and position of the first peak in the Na–O pair distribution function, g NaO(r). The measured Na–O distances of 2.384 ± 0.003 Å (XRD) and 2.37 ± 0.024 Åmore » (EXAFS) are in excellent agreement. These measurements show a much shorter Na–O distance than generally reported in the experimental literature (Na–O avg ~ 2.44 Å) although the current measurements are in agreement with recent neutron diffraction measurements. The measured Na–O coordination number from XRD is 5.5 ± 0.3. The measured structure is compared with both classical and first-principles density functional theory (DFT) simulations. Both of the DFT-based methods, revPBE and BLYP, predict a Na–O distance that is too long by about 0.05 Å with respect to the experimental data (EXAFS and XRD). The inclusion of dispersion interactions (–D3 and –D2) significantly worsens the agreement with experiment by further increasing the Na–O distance by 0.07 Å. In contrast, the use of a classical Na–O Lennard-Jones potential with SPC/E water accurately predicts the Na–O distance as 2.39 Å although the Na–O peak is over-structured with respect to experiment.« less

Growth of an Ultrathin Zirconia Film on Pt3Zr Examined by High-Resolution X-ray Photoelectron Spectroscopy, Temperature-Programmed Desorption, Scanning Tunneling Microscopy, and Density Functional Theory.

PubMed

Li, Hao; Choi, Joong-Il Jake; Mayr-Schmölzer, Wernfried; Weilach, Christian; Rameshan, Christoph; Mittendorfer, Florian; Redinger, Josef; Schmid, Michael; Rupprechter, Günther

2015-02-05

Ultrathin (∼3 Å) zirconium oxide films were grown on a single-crystalline Pt 3 Zr(0001) substrate by oxidation in 1 × 10 -7 mbar of O 2 at 673 K, followed by annealing at temperatures up to 1023 K. The ZrO 2 films are intended to serve as model supports for reforming catalysts and fuel cell anodes. The atomic and electronic structure and composition of the ZrO 2 films were determined by synchrotron-based high-resolution X-ray photoelectron spectroscopy (HR-XPS) (including depth profiling), low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and density functional theory (DFT) calculations. Oxidation mainly leads to ultrathin trilayer (O-Zr-O) films on the alloy; only a small area fraction (10-15%) is covered by ZrO 2 clusters (thickness ∼0.5-10 nm). The amount of clusters decreases with increasing annealing temperature. Temperature-programmed desorption (TPD) of CO was utilized to confirm complete coverage of the Pt 3 Zr substrate by ZrO 2 , that is, formation of a closed oxide overlayer. Experiments and DFT calculations show that the core level shifts of Zr in the trilayer ZrO 2 films are between those of metallic Zr and thick (bulklike) ZrO 2 . Therefore, the assignment of such XPS core level shifts to substoichiometric ZrO x is not necessarily correct, because these XPS signals may equally well arise from ultrathin ZrO 2 films or metal/ZrO 2 interfaces. Furthermore, our results indicate that the common approach of calculating core level shifts by DFT including final-state effects should be taken with care for thicker insulating films, clusters, and bulk insulators.

Quantitative Framework to Evaluate Alternative Dispute Resolution Investments in Architecture Engineering and Construction Projects Using Option and Real Option Theory

ERIC Educational Resources Information Center

Menassa, Carol Chukri

2009-01-01

A project-specific dispute resolution ladder (DRL) typically consists of multiple alternative dispute resolution (ADR) techniques that are chosen to assist in mitigating the impact of change orders and claims (CCO) occurring during the project construction phase, and avoid their escalation to protracted disputes that adversely affect a…

A small-displacement sensor using total internal reflection theory and surface plasmon resonance technology for heterodyne interferometry.

PubMed

Wang, Shinn-Fwu

2009-01-01

A small-displacement sensor based on total-internal reflection theory and surface plasmon resonance technology is proposed for use in heterodyne interferometry. A small displacement can be obtained simply by measuring the variation in phase difference between s- and p-polarization states with the small-displacement sensor. The theoretical displacement resolution of the small-displacement sensor can reach 0.45 nm. The sensor has some additional advantages, e.g., a simple optical setup, high resolution, high sensitivity and rapid measurement. Its feasibility is also demonstrated.

Atom and Bond Fukui Functions and Matrices: A Hirshfeld-I Atoms-in-Molecule Approach.

PubMed

Oña, Ofelia B; De Clercq, Olivier; Alcoba, Diego R; Torre, Alicia; Lain, Luis; Van Neck, Dimitri; Bultinck, Patrick

2016-09-19

The Fukui function is often used in its atom-condensed form by isolating it from the molecular Fukui function using a chosen weight function for the atom in the molecule. Recently, Fukui functions and matrices for both atoms and bonds separately were introduced for semiempirical and ab initio levels of theory using Hückel and Mulliken atoms-in-molecule models. In this work, a double partitioning method of the Fukui matrix is proposed within the Hirshfeld-I atoms-in-molecule framework. Diagonalizing the resulting atomic and bond matrices gives eigenvalues and eigenvectors (Fukui orbitals) describing the reactivity of atoms and bonds. The Fukui function is the diagonal element of the Fukui matrix and may be resolved in atom and bond contributions. The extra information contained in the atom and bond resolution of the Fukui matrices and functions is highlighted. The effect of the choice of weight function arising from the Hirshfeld-I approach to obtain atom- and bond-condensed Fukui functions is studied. A comparison of the results with those generated by using the Mulliken atoms-in-molecule approach shows low correlation between the two partitioning schemes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Quantifying Information Gain from Dynamic Downscaling Experiments

NASA Astrophysics Data System (ADS)

Tian, Y.; Peters-Lidard, C. D.

2015-12-01

Dynamic climate downscaling experiments are designed to produce information at higher spatial and temporal resolutions. Such additional information is generated from the low-resolution initial and boundary conditions via the predictive power of the physical laws. However, errors and uncertainties in the initial and boundary conditions can be propagated and even amplified to the downscaled simulations. Additionally, the limit of predictability in nonlinear dynamical systems will also damper the information gain, even if the initial and boundary conditions were error-free. Thus it is critical to quantitatively define and measure the amount of information increase from dynamic downscaling experiments, to better understand and appreciate their potentials and limitations. We present a scheme to objectively measure the information gain from such experiments. The scheme is based on information theory, and we argue that if a downscaling experiment is to exhibit value, it has to produce more information than what can be simply inferred from information sources already available. These information sources include the initial and boundary conditions, the coarse resolution model in which the higher-resolution models are embedded, and the same set of physical laws. These existing information sources define an "information threshold" as a function of the spatial and temporal resolution, and this threshold serves as a benchmark to quantify the information gain from the downscaling experiments, or any other approaches. For a downscaling experiment to shown any value, the information has to be above this threshold. A recent NASA-supported downscaling experiment is used as an example to illustrate the application of this scheme.

Second-order structure function in high-resolution DNSs of turbulence - Where is the inertial subrange?

NASA Astrophysics Data System (ADS)

Ishihara, Takashi; Kaneda, Yukio; Morishita, Koji; Yokokawa, Mitsuo; Uno, Atsuya

2017-11-01

We report some results of a series of high resolution direct numerical simulations (DNSs) of forced incompressible isotropic turbulence with up to 122883 grid points and Taylor microscale Reynolds number Rλ 2300 . The DNSs show that there exists a scale range, approximately at 100 < r / η < 600 (η is the Kolmogorov length scale), where the second-order longitudinal velocity structure function fits well to a simple power-law scaling with respect to the distance r between the two points. However, the magnitude of the structure function depends on Rλ, i.e., the structure function normalized by the mean rate of energy dissipation and r is not independent of Rλ nor the viscosity. This implies that the range at 100 < r / η < 600 and Rλ up to 2300 is not the `inertial subrange', whose statistics are assumed to be independent from viscosity or Rλ in many turbulence theories. The measured exponents are to be not confused with those in the `inertial subrange': the constancy of the scaling exponent of a structure function in a certain range does not necessarily mean that the measured exponent is the scaling exponent in the `inertial subrange'. This yields a question, ``Where is the `inertial subrange' in experiments and DNSs?'' This study used the computational resources of the K computer provided by the RIKEN AICS through the HPCI System Research projects (ID:hp160102 and ID:hp170087). This research was partly supported by JSPS KAKENHI (S)16H06339 and (B) 15H03603.

Group-focused morality is associated with limited conflict detection and resolution capacity: Neuroanatomical evidence.

PubMed

Nash, Kyle; Baumgartner, Thomas; Knoch, Daria

2017-02-01

Group-focused moral foundations (GMFs) - moral values that help protect the group's welfare - sharply divide conservatives from liberals and religiously devout from non-believers. However, there is little evidence about what drives this divide. Moral foundations theory and the model of motivated social cognition both associate group-focused moral foundations with differences in conflict detection and resolution capacity, but in opposing directions. Individual differences in conflict detection and resolution implicate specific neuroanatomical differences. Examining neuroanatomy thus affords an objective and non-biased opportunity to contrast these influential theories. Here, we report that increased adherence to group-focused moral foundations was strongly associated (whole-brain corrected) with reduced gray matter volume in key regions of the conflict detection and resolution system (anterior cingulate cortex and lateral prefrontal cortex). Because reduced gray matter is reliably associated with reduced neural and cognitive capacity, these findings support the idea outlined in the model of motivated social cognition that belief in group-focused moral values is associated with reduced conflict detection and resolution capacity. Copyright © 2017 Elsevier B.V. All rights reserved.

Theory of thermoelasticity

NASA Technical Reports Server (NTRS)

Iesan, D.

1980-01-01

The development of the theory of thermoelasticity, which examines the interactions between the deformation of elastic media and the thermal field, is traced and the fundamental problems of the theory are presented. Results of recent studies on the subject are presented. Emphasis is primarily on media with generalized anisotropy, or isotropy media. Thermomechanical problems and mathematical formulations and resolutions are included.

Physics on the Smallest Scales: An Introduction to Minimal Length Phenomenology

ERIC Educational Resources Information Center

Sprenger, Martin; Nicolini, Piero; Bleicher, Marcus

2012-01-01

Many modern theories which try to unify gravity with the Standard Model of particle physics, such as e.g. string theory, propose two key modifications to the commonly known physical theories: the existence of additional space dimensions; the existence of a minimal length distance or maximal resolution. While extra dimensions have received a wide…

Electronic structure of the heavy-fermion caged compound Ce 3 Pd 20 X 6 ( X = Si, Ge ) studied by density functional theory and photoelectron spectroscopy

DOE PAGES

Yamaoka, Hitoshi; Schwier, Eike F.; Arita, Masashi; ...

2015-03-30

The electronic structure of Ce₃Pd₂₀X₆ (X = Si, Ge) has been studied using detailed density functional theory (DFT) calculations and high-resolution photoelectron spectroscopy (PES) measurements. The orbital decomposition of the electronic structure by DFT calculations indicates that Ce atoms at the (8c) site surrounded by 16 Pd atoms have a more localized nature and a tendency to be magnetic. Ce atoms in the (4a) site surrounded by 12 Pd and 6 X atoms, on the other, show only a negligible magnetic moment. In the photoemission valence-band spectra we observe a strong f⁰ (Ce⁴⁺) component with a small fraction of f¹more » (Ce³⁺) component. The spectral weight of f¹ component near the Fermi level Ce₃Pd₂₀Si₆ is stronger than that for Ce₃Pd₂₀Ge₆ at the 4d-4f resonance, suggesting stronger c-f hybridization in the former. This may hint to the origin of the large electronic specific coefficient of Ce₃Pd₂₀Si₆ compared to Ce₃Pd₂₀Ge₆.« less

Synthesis, theoretical studies and molecular docking of a novel chlorinated tetracyclic: (Z/E)-3-(1,8-dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde

NASA Astrophysics Data System (ADS)

Sultan, Mujeeb A.; Almansour, Abdulrahman I.; Pillai, Renjith Raveendran; Kumar, Raju Suresh; Arumugam, Natarajan; Armaković, Stevan; Armaković, Sanja J.; Soliman, Saied M.

2017-12-01

(Z/E)-3-(1,8-Dichloro-9,10-dihydro-9,10-ethanoanthracen-11-yl)acrylaldehyde 2 has been investigated experimentally and theoretically. The Wittig reaction of 1,8-dichloro-9,10-dihydro-9,10-ethanoanthracene-11-carbaldehyde 1 and (triphenylphosphoranylidene) acetaldehyde in toluene under reflux conditions resulted in compound 2. Spectroscopic characterization of compound 2 was performed by the Fourier-transform infrared spectroscopy, nuclear magnetic resonance, and high-resolution mass spectroscopy techniques. Density functional theory (DFT) calculations were conducted to study various global and local reactive properties. The spectra were also obtained by DFT calculations and corresponding comparisons were performed to validate the level of theory. Using DFT calculations, reactivity has been studied based on frontier molecular orbitals, charge distribution, average local ionization energies, Fukui functions, and bond dissociation energies for hydrogen abstraction. Molecular dynamics simulations have been used to investigate the influence of water as a solvent for compound 2. Finally, compound 2 was docked into the central and allosteric binding sites of the serotonin transporter enzyme and was found to be a good candidate as an antidepressant-like compound.

Resolution of the Band Gap Prediction Problem for Materials Design

DOE PAGES

Crowley, Jason M.; Tahir-Kheli, Jamil; Goddard, William A.

2016-03-04

An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here in this paper, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of -0.03 eV. To benchmark the quality of the hybrid method, we comparedmore » the hybrid method to the rigorous GW many-body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3-4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.« less

A Mathematical Basis for the Safety Analysis of Conflict Prevention Algorithms

NASA Technical Reports Server (NTRS)

Maddalon, Jeffrey M.; Butler, Ricky W.; Munoz, Cesar A.; Dowek, Gilles

2009-01-01

In air traffic management systems, a conflict prevention system examines the traffic and provides ranges of guidance maneuvers that avoid conflicts. This guidance takes the form of ranges of track angles, vertical speeds, or ground speeds. These ranges may be assembled into prevention bands: maneuvers that should not be taken. Unlike conflict resolution systems, which presume that the aircraft already has a conflict, conflict prevention systems show conflicts for all maneuvers. Without conflict prevention information, a pilot might perform a maneuver that causes a near-term conflict. Because near-term conflicts can lead to safety concerns, strong verification of correct operation is required. This paper presents a mathematical framework to analyze the correctness of algorithms that produce conflict prevention information. This paper examines multiple mathematical approaches: iterative, vector algebraic, and trigonometric. The correctness theories are structured first to analyze conflict prevention information for all aircraft. Next, these theories are augmented to consider aircraft which will create a conflict within a given lookahead time. Certain key functions for a candidate algorithm, which satisfy this mathematical basis are presented; however, the proof that a full algorithm using these functions completely satisfies the definition of safety is not provided.

Simpler images, better results

NASA Astrophysics Data System (ADS)

Chance, Britton

1999-03-01

The very rapid development of optical technology has followed a pattern similar to that of nuclear magnetic resonance: first, spectroscopy and then imaging. The accomplishments in spectroscopy have been significant--among them, early detection of hematomas and quantitative oximetry (assuming that time and frequency domain instruments are used). Imaging has progressed somewhat later. The first images were obtained in Japan and USA a few years ago, particularly of parietal stimulation of the human brain. Since then, rapid applications to breast and limb, together with higher resolution of the brain now make NIR imaging of functional activation and tumor detection readily available, reliable and affordable devices. The lecture has to do with the applications of imaging to these three areas, particularly to prefrontal imaging of cognitive function, of breast tumor detection, and of localized muscle activation in exercise. The imaging resolution achievable in functional activation appears to be FWHM of 4 mm. The time required for an image is a few seconds or even much less. Breast image detection at 50 microsecond(s) ec/pixel results in images obtainable in a few seconds or shorter times (bandwidths of the kHz are available). Finally, imaging of the body organs is under study in this laboratory, particularly in the in utero fetus. It appears that the photon migration theory now leads to the development of a wide number of images for human subject tissue spectroscopy and imaging.

Toward a mechanistic explanation of phenotypic evolution: The need for a theory of theory integration.

PubMed

Laubichler, Manfred D; Prohaska, Sonja J; Stadler, Peter F

2018-01-01

Reconciling different underlying ontologies and explanatory contexts has been one of the main challenges and impediments for theory integration in biology. Here, we analyze the challenge of developing an inclusive and integrative theory of phenotypic evolution as an example for the broader challenge of developing a theory of theory integration within the life sciences and suggest a number of necessary formal steps toward the resolution of often incompatible (hidden) assumptions. Theory integration in biology requires a better formal understanding of the structure of biological theories The strategy for integrating theories crucially depends on the relationships of the underlying ontologies. © 2018 Wiley Periodicals, Inc.

High Resolution, Large Deformation 3D Traction Force Microscopy

PubMed Central

López-Fagundo, Cristina; Reichner, Jonathan; Hoffman-Kim, Diane; Franck, Christian

2014-01-01

Traction Force Microscopy (TFM) is a powerful approach for quantifying cell-material interactions that over the last two decades has contributed significantly to our understanding of cellular mechanosensing and mechanotransduction. In addition, recent advances in three-dimensional (3D) imaging and traction force analysis (3D TFM) have highlighted the significance of the third dimension in influencing various cellular processes. Yet irrespective of dimensionality, almost all TFM approaches have relied on a linear elastic theory framework to calculate cell surface tractions. Here we present a new high resolution 3D TFM algorithm which utilizes a large deformation formulation to quantify cellular displacement fields with unprecedented resolution. The results feature some of the first experimental evidence that cells are indeed capable of exerting large material deformations, which require the formulation of a new theoretical TFM framework to accurately calculate the traction forces. Based on our previous 3D TFM technique, we reformulate our approach to accurately account for large material deformation and quantitatively contrast and compare both linear and large deformation frameworks as a function of the applied cell deformation. Particular attention is paid in estimating the accuracy penalty associated with utilizing a traditional linear elastic approach in the presence of large deformation gradients. PMID:24740435

Theoretical study of carbon-based tips for scanning tunnelling microscopy.

PubMed

González, C; Abad, E; Dappe, Y J; Cuevas, J C

2016-03-11

Motivated by recent experiments, we present here a detailed theoretical analysis of the use of carbon-based conductive tips in scanning tunnelling microscopy. In particular, we employ ab initio methods based on density functional theory to explore a graphitic, an amorphous carbon and two diamond-like tips for imaging with a scanning tunnelling microscope (STM), and we compare them with standard metallic tips made of gold and tungsten. We investigate the performance of these tips in terms of the corrugation of the STM images acquired when scanning a single graphene sheet. Moreover, we analyse the impact of the tip-sample distance and show that it plays a fundamental role in the resolution and symmetry of the STM images. We also explore in depth how the adsorption of single atoms and molecules in the tip apexes modifies the STM images and demonstrate that, in general, it leads to an improved image resolution. The ensemble of our results provides strong evidence that carbon-based tips can significantly improve the resolution of STM images, as compared to more standard metallic tips, which may open a new line of research in scanning tunnelling microscopy.

High-resolution photoelectron spectroscopy of TiO3H2-: Probing the TiO2- + H2O dissociative adduct

NASA Astrophysics Data System (ADS)

DeVine, Jessalyn A.; Abou Taka, Ali; Babin, Mark C.; Weichman, Marissa L.; Hratchian, Hrant P.; Neumark, Daniel M.

2018-06-01

Slow electron velocity-map imaging spectroscopy of cryogenically cooled TiO3H2- anions is used to probe the simplest titania/water reaction, TiO20/- + H2O. The resultant spectra show vibrationally resolved structure assigned to detachment from the cis-dihydroxide TiO(OH)2- geometry based on density functional theory calculations, demonstrating that for the reaction of the anionic TiO2- monomer with a single water molecule, the dissociative adduct (where the water is split) is energetically preferred over a molecularly adsorbed geometry. This work represents a significant improvement in resolution over previous measurements, yielding an electron affinity of 1.2529(4) eV as well as several vibrational frequencies for neutral TiO(OH)2. The energy resolution of the current results combined with photoelectron angular distributions reveals Herzberg-Teller coupling-induced transitions to Franck-Condon forbidden vibrational levels of the neutral ground state. A comparison to the previously measured spectrum of bare TiO2- indicates that reaction with water stabilizes neutral TiO2 more than the anion, providing insight into the fundamental chemical interactions between titania and water.

Atmospheric Effect on Remote Sensing of the Earth's Surface

NASA Technical Reports Server (NTRS)

Fraser, R. S.; Kaufman, Y. J. (Principal Investigator)

1985-01-01

Radiative transfer theory (RT) for an atmosphere with a nonuniform surface is the basis for understanding and correcting for the atmospheric effect on remote sensing of surface properties. In the present work the theory is generalized and tested successfully against laboratory and field measurements. There is still a need to generalize the RT approximation for off-nadir directions and to take into account anisotropic reflectance at the surface. The reflectance at the surface. The adjacency effect results in a significant modification of spectral signatures of the surface, and therefore results in modification of classifications, of separability of field classes, and of spatial resolution. For example, the 30 m resolution of the Thematic Mapper is reduced to 100 m by a hazy atmosphere. The adjacency effect depends on several optical parameters of aerosols: optical thickness, depth of aerosol layer, scattering phase function, and absorption. Remote sensing in general depends on these parameter, not just adjacency effects, but they are not known well enough for making accurate atmospheric corrections. It is important to establish methods for estimating these parameters in order to develop correction methods for atmospheric effects. Such estimations can be based on climatological data, which are not available yet, correlations between the optical parameters and meteorological data, and the same satellite measurements of radiances that are used for estimating surface properties. Knowledge about the atmospheric parameters important for remote sensing is being enlarged with current measurements of them.

Teaching Goals-Plans-Action Theory through a Negotiation Exercise

ERIC Educational Resources Information Center

Gan, Ivan

2014-01-01

Evidence that K-12 schools had successfully integrated conflict resolution into curricula (Johnson & Johnson, 2004; Stevahn, 2004) includes students' resolution of personal conflicts and improved academic performances (Johnson, Johnson, Dudley, & Magnuson, 1995; Stevahn, Johnson, Johnson, Green, & Laginski, 1997; Stevahn, Johnson,…

Rapid quantitative chemical mapping of surfaces with sub-2 nm resolution

NASA Astrophysics Data System (ADS)

Lai, Chia-Yun; Perri, Saverio; Santos, Sergio; Garcia, Ricardo; Chiesa, Matteo

2016-05-01

We present a theory that exploits four observables in bimodal atomic force microscopy to produce maps of the Hamaker constant H. The quantitative H maps may be employed by the broader community to directly interpret the high resolution of standard bimodal AFM images as chemical maps while simultaneously quantifying chemistry in the non-contact regime. We further provide a simple methodology to optimize a range of operational parameters for which H is in the closest agreement with the Lifshitz theory in order to (1) simplify data acquisition and (2) generalize the methodology to any set of cantilever-sample systems.We present a theory that exploits four observables in bimodal atomic force microscopy to produce maps of the Hamaker constant H. The quantitative H maps may be employed by the broader community to directly interpret the high resolution of standard bimodal AFM images as chemical maps while simultaneously quantifying chemistry in the non-contact regime. We further provide a simple methodology to optimize a range of operational parameters for which H is in the closest agreement with the Lifshitz theory in order to (1) simplify data acquisition and (2) generalize the methodology to any set of cantilever-sample systems. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr00496b

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

DOE PAGES

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

2014-12-22

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

Growth and stress-induced transformation of zinc blende AlN layers in Al-AlN-TiN multilayers

DOE PAGES

Li, Nan; Yadav, Satyesh K.; Wang, Jian; ...

2015-12-18

We report that AlN nanolayers in sputter deposited {111}Al/AlN/TiN multilayers exhibit the metastable zinc-blende-structure (z-AlN). Based on density function theory calculations, the growth of the z-AlN is ascribed to the kinetically and energetically favored nitridation of the deposited aluminium layer. In situ nanoindentation of the as-deposited {111}Al/AlN/TiN multilayers in a high-resolution transmission electron microscope revealed the z-AlN to wurzite AlN phase transformation through collective glide of Shockley partial dislocations on every two {111} planes of the z-AlN.

Laser spectroscopic visualization of hydrogen bond motions in liquid water

NASA Astrophysics Data System (ADS)

Bratos, S.; Leicknam, J.-Cl.; Pommeret, S.; Gallot, G.

2004-12-01

Ultrafast pump-probe experiments are described permitting a visualization of molecular motions in diluted HDO/D 2O solutions. The experiments were realized in the mid-infrared spectral region with a time resolution of 150 fs. They were interpreted by a careful theoretical analysis, based on the correlation function approach of statistical mechanics. Combining experiment and theory, stretching motions of the OH⋯O bonds as well as HDO rotations were 'filmed' in real time. It was found that molecular rotations are the principal agent of hydrogen bond breaking and making in water. Recent literatures covering the subject, including molecular dynamics simulations, are reviewed in detail.

Testing the renormalisation group theory of cooperative transitions at the lambda point of helium

NASA Technical Reports Server (NTRS)

Lipa, J. A.; Li, Q.; Chui, T. C. P.; Marek, D.

1988-01-01

The status of high resolution tests of the renormalization group theory of cooperative phase transitions performed near the lambda point of helium is described. The prospects for performing improved tests in space are discussed.

EEGNET: An Open Source Tool for Analyzing and Visualizing M/EEG Connectome.

PubMed

Hassan, Mahmoud; Shamas, Mohamad; Khalil, Mohamad; El Falou, Wassim; Wendling, Fabrice

2015-01-01

The brain is a large-scale complex network often referred to as the "connectome". Exploring the dynamic behavior of the connectome is a challenging issue as both excellent time and space resolution is required. In this context Magneto/Electroencephalography (M/EEG) are effective neuroimaging techniques allowing for analysis of the dynamics of functional brain networks at scalp level and/or at reconstructed sources. However, a tool that can cover all the processing steps of identifying brain networks from M/EEG data is still missing. In this paper, we report a novel software package, called EEGNET, running under MATLAB (Math works, inc), and allowing for analysis and visualization of functional brain networks from M/EEG recordings. EEGNET is developed to analyze networks either at the level of scalp electrodes or at the level of reconstructed cortical sources. It includes i) Basic steps in preprocessing M/EEG signals, ii) the solution of the inverse problem to localize / reconstruct the cortical sources, iii) the computation of functional connectivity among signals collected at surface electrodes or/and time courses of reconstructed sources and iv) the computation of the network measures based on graph theory analysis. EEGNET is the unique tool that combines the M/EEG functional connectivity analysis and the computation of network measures derived from the graph theory. The first version of EEGNET is easy to use, flexible and user friendly. EEGNET is an open source tool and can be freely downloaded from this webpage: https://sites.google.com/site/eegnetworks/.

EEGNET: An Open Source Tool for Analyzing and Visualizing M/EEG Connectome

PubMed Central

Hassan, Mahmoud; Shamas, Mohamad; Khalil, Mohamad; El Falou, Wassim; Wendling, Fabrice

2015-01-01

The brain is a large-scale complex network often referred to as the “connectome”. Exploring the dynamic behavior of the connectome is a challenging issue as both excellent time and space resolution is required. In this context Magneto/Electroencephalography (M/EEG) are effective neuroimaging techniques allowing for analysis of the dynamics of functional brain networks at scalp level and/or at reconstructed sources. However, a tool that can cover all the processing steps of identifying brain networks from M/EEG data is still missing. In this paper, we report a novel software package, called EEGNET, running under MATLAB (Math works, inc), and allowing for analysis and visualization of functional brain networks from M/EEG recordings. EEGNET is developed to analyze networks either at the level of scalp electrodes or at the level of reconstructed cortical sources. It includes i) Basic steps in preprocessing M/EEG signals, ii) the solution of the inverse problem to localize / reconstruct the cortical sources, iii) the computation of functional connectivity among signals collected at surface electrodes or/and time courses of reconstructed sources and iv) the computation of the network measures based on graph theory analysis. EEGNET is the unique tool that combines the M/EEG functional connectivity analysis and the computation of network measures derived from the graph theory. The first version of EEGNET is easy to use, flexible and user friendly. EEGNET is an open source tool and can be freely downloaded from this webpage: https://sites.google.com/site/eegnetworks/. PMID:26379232

[Design of magneto-acoustic-electrical detection system and verification of its linear sweep theory].

PubMed

Dai, Ming; Chen, Siping; Li, Fangfang; Chen, Mian; Lin, Haoming; Chen, Xin

2018-02-01

Clinical studies had demonstrated that early diagnosis of lesion could significantly reduce the risk of cancer. Magneto-acoustic-electrical tomography (MAET) is expected to become a new detection method due to its advantages of high resolution and high contrast. Based on thinking of modular design, a low-cost, digital magneto-acoustic conductivity detection system was designed and implemented in this study. The theory of MAET using chirp continuous wave excitation was introduced. The results of homogeneous phantom experiment with 0.5% NaCl clearly showed that the conductivity curve of homogeneous phantom was highly consistent with the actual physical size, which indicated that the chirp excitation theory in our proposed system was correct and feasible. Besides, the resolution obtained by 1 000 μs sweep time was better than that obtained by 500 μs and 1 500 μs, which means that sweep time is an important factor affecting the detection resolution of the conductivity. The same result was obtained in the experiments carried out on homogeneous phantoms with different concentrations of NaCl, which demonstrated the repeatability of our proposed MAET system.

Quantum optical signatures in strong-field laser physics: Infrared photon counting in high-order-harmonic generation.

PubMed

Gonoskov, I A; Tsatrafyllis, N; Kominis, I K; Tzallas, P

2016-09-07

We analytically describe the strong-field light-electron interaction using a quantized coherent laser state with arbitrary photon number. We obtain a light-electron wave function which is a closed-form solution of the time-dependent Schrödinger equation (TDSE). This wave function provides information about the quantum optical features of the interaction not accessible by semi-classical theories. With this approach we can reveal the quantum optical properties of high harmonic generation (HHG) process in gases by measuring the photon statistics of the transmitted infrared (IR) laser radiation. This work can lead to novel experiments in high-resolution spectroscopy in extreme-ultraviolet (XUV) and attosecond science without the need to measure the XUV light, while it can pave the way for the development of intense non-classical light sources.

Heterodyne Interferometry with a Scanning Optical Microscope.

NASA Astrophysics Data System (ADS)

Hobbs, Philip Charles Danby

The design and implementation of a confocal optical microscope which functions as an electronically scanned heterodyne interferometer are described. Theoretical models based on Fourier optics for general samples and on exact series solution of the scalar Helmholtz equation for a class of trench structures are developed and compared with experimental data. Good agreement is obtained. The associated data acquisition system, also described, enables the system to measure both the amplitude (to 12 bits) and the phase (to 0.1^circ) of a returned optical beam, at a continuous rate of 30,000 points per second. The microscope system uses a wide-band tellurium dioxide acousto-optic cell for electronic scanning, frequency shifting, and beam splitting/combining. It uses a stationary reference beam on the sample for vibration cancellation, which results in a system of great vibration immunity. It can measure relief ranging from a few tenths of a micron down to a few Angstroms, and line widths down to well below 0.4 micron, using light of 0.5 micron wavelength. Angstrom resolution can be achieved in a single full-speed scan, without special vibration isolation equipment, providing that folding mirrors are avoided. A signal processing algorithm based on Fourier deconvolution is presented; it takes advantage of the extra bandwidth of a confocal system and the availability of both amplitude and phase, to improve the lateral resolution by approximately a factor of two. Experimental results are shown, which demonstrate phase edge resolution (10%-90%) of 0.45 lambda (raw data), and 0.18 lambda (after filtering), in excellent agreement with the Fourier optics prediction. The exact scalar theory calculates the response of the microscope as it scans over an infinitely long rectangular trench in a plane boundary on which Dirichlet boundary conditions apply. An expansion in cavity modes inside the trench is used to match the field and its derivatives across the mouth of the trench to get the self-consistent solution. A listing is appended of a program for an HP personal computer which performs the simulation in 1 to 5 minutes' running time for most cases. The trench theory is compared with the Fourier theory and with experimental results for actual metal trenches, with good results.

Resolution enhancement techniques in microscopy

NASA Astrophysics Data System (ADS)

Cremer, Christoph; Masters, Barry R.

2013-05-01

We survey the history of resolution enhancement techniques in microscopy and their impact on current research in biomedicine. Often these techniques are labeled superresolution, or enhanced resolution microscopy, or light-optical nanoscopy. First, we introduce the development of diffraction theory in its relation to enhanced resolution; then we explore the foundations of resolution as expounded by the astronomers and the physicists and describe the conditions for which they apply. Then we elucidate Ernst Abbe's theory of optical formation in the microscope, and its experimental verification and dissemination to the world wide microscope communities. Second, we describe and compare the early techniques that can enhance the resolution of the microscope. Third, we present the historical development of various techniques that substantially enhance the optical resolution of the light microscope. These enhanced resolution techniques in their modern form constitute an active area of research with seminal applications in biology and medicine. Our historical survey of the field of resolution enhancement uncovers many examples of reinvention, rediscovery, and independent invention and development of similar proposals, concepts, techniques, and instruments. Attribution of credit is therefore confounded by the fact that for understandable reasons authors stress the achievements from their own research groups and sometimes obfuscate their contributions and the prior art of others. In some cases, attribution of credit is also made more complex by the fact that long term developments are difficult to allocate to a specific individual because of the many mutual connections often existing between sometimes fiercely competing, sometimes strongly collaborating groups. Since applications in biology and medicine have been a major driving force in the development of resolution enhancing approaches, we focus on the contribution of enhanced resolution to these fields.

Experimental evidence and structural modeling of nonstoichiometric (010) surfaces coexisting in hydroxyapatite nano-crystals.

PubMed

Ospina, C A; Terra, J; Ramirez, A J; Farina, M; Ellis, D E; Rossi, A M

2012-01-01

High-resolution transmission electron microscopy (HRTEM) and ab initio quantum-mechanical calculations of electronic structure were combined to investigate the structure of the hydroxyapatite (HA) (010) surface, which plays an important role in HA interactions with biological media. HA was synthesized by in vitro precipitation at 37°C. HRTEM images revealed thin elongated rod nanoparticles with preferential growth along the [001] direction and terminations parallel to the (010) plane. The focal series reconstruction (FSR) technique was applied to develop an atomic-scale structural model of the high-resolution images. The HRTEM simulations identified the coexistence of two structurally distinct terminations for (010) surfaces: a rather flat Ca(II)-terminated surface and a zig-zag structure with open OH channels. Density functional theory (DFT) was applied in a periodic slab plane-wave pseudopotential approach to refine details of atomic coordination and bond lengths of Ca(I) and Ca(II) sites in hydrated HA (010) surfaces, starting from the HRTEM model. Copyright © 2011 Elsevier B.V. All rights reserved.

Optimal control of a coupled partial and ordinary differential equations system for the assimilation of polarimetry Stokes vector measurements in tokamak free-boundary equilibrium reconstruction with application to ITER

NASA Astrophysics Data System (ADS)

Faugeras, Blaise; Blum, Jacques; Heumann, Holger; Boulbe, Cédric

2017-08-01

The modelization of polarimetry Faraday rotation measurements commonly used in tokamak plasma equilibrium reconstruction codes is an approximation to the Stokes model. This approximation is not valid for the foreseen ITER scenarios where high current and electron density plasma regimes are expected. In this work a method enabling the consistent resolution of the inverse equilibrium reconstruction problem in the framework of non-linear free-boundary equilibrium coupled to the Stokes model equation for polarimetry is provided. Using optimal control theory we derive the optimality system for this inverse problem. A sequential quadratic programming (SQP) method is proposed for its numerical resolution. Numerical experiments with noisy synthetic measurements in the ITER tokamak configuration for two test cases, the second of which is an H-mode plasma, show that the method is efficient and that the accuracy of the identification of the unknown profile functions is improved compared to the use of classical Faraday measurements.

Imaging carbon nanotube interactions, diffusion, and stability in nanopores.

PubMed

Eichmann, Shannon L; Smith, Billy; Meric, Gulsum; Fairbrother, D Howard; Bevan, Michael A

2011-07-26

We report optical microscopy measurements of three-dimensional trajectories of individual multiwalled carbon nanotubes (MWCNTs) in nanoscale silica slit pores. Trajectories are analyzed to nonintrusively measure MWCNT interactions, diffusion, and stability as a function of pH and ionic strength. Evanescent wave scattering is used to track MWCNT positions normal to pore walls with nanometer-scale resolution, and video microscopy is used to track lateral positions with spatial resolution comparable to the diffraction limit. Analysis of MWCNT excursions normal to pore walls yields particle-wall potentials that agree with theoretical electrostatic and van der Waals potentials assuming a rotationally averaged potential of mean force. MWCNT lateral mean square displacements are used to quantify translational diffusivities, which are comparable to predictions based on the best available theories. Finally, measured MWCNT pH and ionic strength dependent stabilities are in excellent agreement with predictions. Our findings demonstrate novel measurement and modeling tools to understand the behavior of confined MWCNTs relevant to a broad range of applications.

Probing optical band gaps at the nanoscale in NiFe₂O₄ and CoFe₂O₄ epitaxial films by high resolution electron energy loss spectroscopy

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

Dileep, K.; Loukya, B.; Datta, R., E-mail: ranjan@jncasr.ac.in

2014-09-14

Nanoscale optical band gap variations in epitaxial thin films of two different spinel ferrites, i.e., NiFe₂O₄ (NFO) and CoFe₂O₄ (CFO), have been investigated by spatially resolved high resolution electron energy loss spectroscopy. Experimentally, both NFO and CFO show indirect/direct band gaps around 1.52 eV/2.74 and 2.3 eV, and 1.3 eV/2.31 eV, respectively, for the ideal inverse spinel configuration with considerable standard deviation in the band gap values for CFO due to various levels of deviation from the ideal inverse spinel structure. Direct probing of the regions in both the systems with tetrahedral A site cation vacancy, which is distinct frommore » the ideal inverse spinel configuration, shows significantly smaller band gap values. The experimental results are supported by the density functional theory based modified Becke-Johnson exchange correlation potential calculated band gap values for the different cation configurations.« less

Surface determination through atomically resolved secondary-electron imaging

PubMed Central

Ciston, J.; Brown, H. G.; D'Alfonso, A. J.; Koirala, P.; Ophus, C.; Lin, Y.; Suzuki, Y.; Inada, H.; Zhu, Y.; Allen, L. J.; Marks, L. D.

2015-01-01

Unique determination of the atomic structure of technologically relevant surfaces is often limited by both a need for homogeneous crystals and ambiguity of registration between the surface and bulk. Atomically resolved secondary-electron imaging is extremely sensitive to this registration and is compatible with faceted nanomaterials, but has not been previously utilized for surface structure determination. Here we report a detailed experimental atomic-resolution secondary-electron microscopy analysis of the c(6 × 2) reconstruction on strontium titanate (001) coupled with careful simulation of secondary-electron images, density functional theory calculations and surface monolayer-sensitive aberration-corrected plan-view high-resolution transmission electron microscopy. Our work reveals several unexpected findings, including an amended registry of the surface on the bulk and strontium atoms with unusual seven-fold coordination within a typically high surface coverage of square pyramidal TiO5 units. Dielectric screening is found to play a critical role in attenuating secondary-electron generation processes from valence orbitals. PMID:26082275

A High Order Finite Difference Scheme with Sharp Shock Resolution for the Euler Equations

NASA Technical Reports Server (NTRS)

Gerritsen, Margot; Olsson, Pelle

1996-01-01

We derive a high-order finite difference scheme for the Euler equations that satisfies a semi-discrete energy estimate, and present an efficient strategy for the treatment of discontinuities that leads to sharp shock resolution. The formulation of the semi-discrete energy estimate is based on a symmetrization of the Euler equations that preserves the homogeneity of the flux vector, a canonical splitting of the flux derivative vector, and the use of difference operators that satisfy a discrete analogue to the integration by parts procedure used in the continuous energy estimate. Around discontinuities or sharp gradients, refined grids are created on which the discrete equations are solved after adding a newly constructed artificial viscosity. The positioning of the sub-grids and computation of the viscosity are aided by a detection algorithm which is based on a multi-scale wavelet analysis of the pressure grid function. The wavelet theory provides easy to implement mathematical criteria to detect discontinuities, sharp gradients and spurious oscillations quickly and efficiently.

Surface determination through atomically resolved secondary-electron imaging

DOE PAGES

Ciston, J.; Brown, H. G.; D’Alfonso, A. J.; ...

2015-06-17

We report that unique determination of the atomic structure of technologically relevant surfaces is often limited by both a need for homogeneous crystals and ambiguity of registration between the surface and bulk. Atomically resolved secondary-electron imaging is extremely sensitive to this registration and is compatible with faceted nanomaterials, but has not been previously utilized for surface structure determination. Here we show a detailed experimental atomic-resolution secondary-electron microscopy analysis of the c(6 x 2) reconstruction on strontium titanate (001) coupled with careful simulation of secondary-electron images, density functional theory calculations and surface monolayer-sensitive aberration-corrected plan-view high-resolution transmission electron microscopy. Our workmore » reveals several unexpected findings, including an amended registry of the surface on the bulk and strontium atoms with unusual seven-fold coordination within a typically high surface coverage of square pyramidal TiO 5 units. Lastly, dielectric screening is found to play a critical role in attenuating secondary-electron generation processes from valence orbitals.« less

Explicit resolutions for the complex of several Fueter operators

NASA Astrophysics Data System (ADS)

Bureš, Jarolim; Damiano, Alberto; Sabadini, Irene

2007-02-01

An analogue of the Dolbeault complex is introduced for regular functions of several quaternionic variables and studied by means of two different methods. The first one comes from algebraic analysis (for a thorough treatment see the book [F. Colombo, I. Sabadini, F. Sommen, D.C. Struppa, Analysis of Dirac systems and computational algebra, Progress in Mathematical Physics, Vol. 39, Birkhäuser, Boston, 2004]), while the other one relies on the symmetry of the equations and the methods of representation theory (see [F. Colombo, V. Souček, D.C. Struppa, Invariant resolutions for several Fueter operators, J. Geom. Phys. 56 (2006) 1175-1191; R.J. Baston, Quaternionic Complexes, J. Geom. Phys. 8 (1992) 29-52]). The comparison of the two results allows one to describe the operators appearing in the complex in an explicit form. This description leads to a duality theorem which is the generalization of the classical Martineau-Harvey theorem and which is related to hyperfunctions of several quaternionic variables.

Real-space imaging of interfacial water with submolecular resolution

NASA Astrophysics Data System (ADS)

Jiang, Ying; Peking University Team

2014-03-01

Water/solid interfaces are vital to our daily lives and also a central theme across an incredibly wide range of scientific disciplines. Resolving the internal structure, i.e. the O-H directionality, of water molecules adsorbed on solid surfaces has been one of the key issues of water science yet remains challenging. Using a low-temperature scanning tunneling microscope (STM), we report the submolecular-resolution imaging of individual water monomers and tetramers on NaCl(001) films supported by a Au(111) substrate at 5 K. The frontier molecular orbitals of adsorbed water were directly visualized, which allowed discriminating the orientation of the monomers and the H-bond directionality of the tetramers in real space. Comparison with ab initio density functional theory calculations reveals that the ability to access the orbital structures of water stems from the electronic decoupling effect provided by the NaCl films and the precisely tunable tip-water coupling. Supported by National Basic Research Programs of China and National Science Foundation of China.

Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations.

PubMed

Golze, Dorothea; Iannuzzi, Marcella; Hutter, Jürg

2017-05-09

A local resolution-of-the-identity (LRI) approach is introduced in combination with the Gaussian and plane waves (GPW) scheme to enable large-scale Kohn-Sham density functional theory calculations. In GPW, the computational bottleneck is typically the description of the total charge density on real-space grids. Introducing the LRI approximation, the linear scaling of the GPW approach with respect to system size is retained, while the prefactor for the grid operations is reduced. The density fitting is an O(N) scaling process implemented by approximating the atomic pair densities by an expansion in one-center fit functions. The computational cost for the grid-based operations becomes negligible in LRIGPW. The self-consistent field iteration is up to 30 times faster for periodic systems dependent on the symmetry of the simulation cell and on the density of grid points. However, due to the overhead introduced by the local density fitting, single point calculations and complete molecular dynamics steps, including the calculation of the forces, are effectively accelerated by up to a factor of ∼10. The accuracy of LRIGPW is assessed for different systems and properties, showing that total energies, reaction energies, intramolecular and intermolecular structure parameters are well reproduced. LRIGPW yields also high quality results for extended condensed phase systems such as liquid water, ice XV, and molecular crystals.

Model-free nuclear magnetic resonance study of intermolecular free energy landscapes in liquids with paramagnetic Ln3+ spotlights: theory and application to Arg-Gly-Asp.

PubMed

Fries, Pascal H

2012-01-28

We propose an easily applicable method for investigating the pair distribution function of a lanthanide Ln(3+) complex LnL (L = ligand) with respect to any solvent or solute molecule A carrying observable nuclear spins. Let r be the distance of Ln(3+) to the observed nuclear spin I. We derive a simple expression of the experimental value of the configurational average of 1/r(6) in terms of longitudinal paramagnetic relaxation (rate) enhancements (PREs) of the spin I measured on a standard high-resolution NMR spectrometer and due to well-chosen concentrations of LnL complexes in which Ln(3+) is a fast-relaxing paramagnetic lanthanide or the slowly-relaxing gadolinium Gd(3+). The derivation is justified in the general case of a molecule A which is by turns in a bound state where it follows the complex and a free state where it moves independently. It rests on the expression of the underlying PRE theory in terms of the angle-dependent pair distribution function of LnL and A. The simplifications of this theory in the high-field regime and under the condition of fast exchange between bound and free states are carefully discussed. We also show that original information on the angle dependence of the molecular pair distribution function can be gained from the measured paramagnetic dipolar shifts induced by complexed fast-relaxing Ln(3+) ions. The method is illustrated by the case study of the anionic Lnttha(3-) = [Ln(3+)(ttha)](3-) (ttha(6-) = triethylene tetraamine hexacetate) complex interacting with the biologically important tripeptide Arg-Gly-Asp (RGD) which carries peripheral ionic groups. The usefulness of an auxiliary reference outer sphere probe solute is emphasized. © 2012 American Institute of Physics

A cosmological solution to the Impossibly Early Galaxy Problem

NASA Astrophysics Data System (ADS)

Yennapureddy, Manoj K.; Melia, Fulvio

2018-06-01

To understand the formation and evolution of galaxies at redshifts 0 ≲ z ≲ 10, one must invariably introduce specific models (e.g., for the star formation) in order to fully interpret the data. Unfortunately, this tends to render the analysis compliant to the theory and its assumptions, so consensus is still somewhat elusive. Nonetheless, the surprisingly early appearance of massive galaxies challenges the standard model, and the halo mass function estimated from galaxy surveys at z ≳ 4 appears to be inconsistent with the predictions of ΛCDM, giving rise to what has been termed "The Impossibly Early Galaxy Problem" by some workers in the field. A simple resolution to this question may not be forthcoming. The situation with the halos themselves, however, is more straightforward and, in this paper, we use linear perturbation theory to derive the halo mass function over the redshift range 0 ≲ z ≲ 10 for the Rh = ct universe. We use this predicted halo distribution to demonstrate that both its dependence on mass and its very weak dependence on redshift are compatible with the data. The difficulties with ΛCDM may eventually be overcome with refinements to the underlying theory of star formation and galaxy evolution within the halos. For now, however, we demonstrate that the unexpected early formation of structure may also simply be due to an incorrect choice of the cosmology, rather than to yet unknown astrophysical issues associated with the condensation of mass fluctuations and subsequent galaxy formation.

Approaches to emergent spacetime in gauge/gravity duality

NASA Astrophysics Data System (ADS)

Sully, James Kenneth

2013-08-01

In this thesis we explore approaches to emergent local spacetime in gauge/gravity duality. We first conjecture that every CFT with a large-N type limit and a parametrically large gap in the spectrum of single-trace operators has a local bulk dual. We defend this conjecture by counting consistent solutions to the four-point function in simple scalar models and matching to the number of local interaction terms in the bulk. Next, we proceed to explicitly construct local bulk operators using smearing functions. We argue that this construction allows one to probe inside black hole horizons for only short times. We then suggest that the failure to construct bulk operators inside a black hole at late times is indicative of a break-down of local effective field theory at the black hole horizon. We argue that the postulates of black hole complementarity are inconsistent and cannot be realized within gauge/gravity duality. We argue that the most conservative solution is a firewall at the black hole horizon and we critically explore alternative resolutions. We then examine the CGHS model of two-dimensional gravity to look for dynamical formation of firewalls. We find that the CGHS model does not exhibit firewalls, but rather contains long-lived remnants. We argue that, while this is consistent for the CGHS model, it cannot be so in higher-dimensional theories of gravity. Lastly, we turn to F-theory, and detail local and global obstructions to writing elliptic fibrations in Tate form. We determine more general possible forms.

Massively parallel and linear-scaling algorithm for second-order Moller–Plesset perturbation theory applied to the study of supramolecular wires

DOE PAGES

Kjaergaard, Thomas; Baudin, Pablo; Bykov, Dmytro; ...

2016-11-16

Here, we present a scalable cross-platform hybrid MPI/OpenMP/OpenACC implementation of the Divide–Expand–Consolidate (DEC) formalism with portable performance on heterogeneous HPC architectures. The Divide–Expand–Consolidate formalism is designed to reduce the steep computational scaling of conventional many-body methods employed in electronic structure theory to linear scaling, while providing a simple mechanism for controlling the error introduced by this approximation. Our massively parallel implementation of this general scheme has three levels of parallelism, being a hybrid of the loosely coupled task-based parallelization approach and the conventional MPI +X programming model, where X is either OpenMP or OpenACC. We demonstrate strong and weak scalabilitymore » of this implementation on heterogeneous HPC systems, namely on the GPU-based Cray XK7 Titan supercomputer at the Oak Ridge National Laboratory. Using the “resolution of the identity second-order Moller–Plesset perturbation theory” (RI-MP2) as the physical model for simulating correlated electron motion, the linear-scaling DEC implementation is applied to 1-aza-adamantane-trione (AAT) supramolecular wires containing up to 40 monomers (2440 atoms, 6800 correlated electrons, 24 440 basis functions and 91 280 auxiliary functions). This represents the largest molecular system treated at the MP2 level of theory, demonstrating an efficient removal of the scaling wall pertinent to conventional quantum many-body methods.« less

Somatic experiencing: using interoception and proprioception as core elements of trauma therapy

PubMed Central

Payne, Peter; Levine, Peter A.; Crane-Godreau, Mardi A.

2015-01-01

Here we present a theory of human trauma and chronic stress, based on the practice of Somatic Experiencing® (SE), a form of trauma therapy that emphasizes guiding the client's attention to interoceptive, kinesthetic, and proprioceptive experience. SE™ claims that this style of inner attention, in addition to the use of kinesthetic and interoceptive imagery, can lead to the resolution of symptoms resulting from chronic and traumatic stress. This is accomplished through the completion of thwarted, biologically based, self-protective and defensive responses, and the discharge and regulation of excess autonomic arousal. We present this theory through a composite case study of SE treatment; based on this example, we offer a possible neurophysiological rationale for the mechanisms involved, including a theory of trauma and chronic stress as a functional dysregulation of the complex dynamical system formed by the subcortical autonomic, limbic, motor and arousal systems, which we term the core response network (CRN). We demonstrate how the methods of SE help restore functionality to the CRN, and we emphasize the importance of taking into account the instinctive, bodily based protective reactions when dealing with stress and trauma, as well as the effectiveness of using attention to interoceptive, proprioceptive and kinesthetic sensation as a therapeutic tool. Finally, we point out that SE and similar somatic approaches offer a supplement to cognitive and exposure therapies, and that mechanisms similar to those discussed in the paper may also be involved in the benefits of meditation and other somatic practices. PMID:25699005

Object-oriented recognition of high-resolution remote sensing image

NASA Astrophysics Data System (ADS)

Wang, Yongyan; Li, Haitao; Chen, Hong; Xu, Yuannan

2016-01-01

With the development of remote sensing imaging technology and the improvement of multi-source image's resolution in satellite visible light, multi-spectral and hyper spectral , the high resolution remote sensing image has been widely used in various fields, for example military field, surveying and mapping, geophysical prospecting, environment and so forth. In remote sensing image, the segmentation of ground targets, feature extraction and the technology of automatic recognition are the hotspot and difficulty in the research of modern information technology. This paper also presents an object-oriented remote sensing image scene classification method. The method is consist of vehicles typical objects classification generation, nonparametric density estimation theory, mean shift segmentation theory, multi-scale corner detection algorithm, local shape matching algorithm based on template. Remote sensing vehicles image classification software system is designed and implemented to meet the requirements .

Some empirical evidence for ecological dissonance theory.

PubMed

Miller, D I; Verhoek-Miller, N; Giesen, J M; Wells-Parker, E

2000-04-01

Using Festinger's cognitive dissonance theory as a model, the extension to Barker's ecological theory, referred to as ecological dissonance theory, was developed. Designed to examine the motivational dynamics involved when environmental systems are in conflict with each other or with cognitive systems, ecological dissonance theory yielded five propositions which were tested in 10 studies. This summary of the studies suggests operationally defined measures of ecological dissonance may correlate with workers' satisfaction with their jobs, involvement with their jobs, alienation from their work, and to a lesser extent, workers' conflict resolution behavior and communication style.

Exact milestoning

PubMed Central

Bello-Rivas, Juan M.; Elber, Ron

2015-01-01

A new theory and an exact computer algorithm for calculating kinetics and thermodynamic properties of a particle system are described. The algorithm avoids trapping in metastable states, which are typical challenges for Molecular Dynamics (MD) simulations on rough energy landscapes. It is based on the division of the full space into Voronoi cells. Prior knowledge or coarse sampling of space points provides the centers of the Voronoi cells. Short time trajectories are computed between the boundaries of the cells that we call milestones and are used to determine fluxes at the milestones. The flux function, an essential component of the new theory, provides a complete description of the statistical mechanics of the system at the resolution of the milestones. We illustrate the accuracy and efficiency of the exact Milestoning approach by comparing numerical results obtained on a model system using exact Milestoning with the results of long trajectories and with a solution of the corresponding Fokker-Planck equation. The theory uses an equation that resembles the approximate Milestoning method that was introduced in 2004 [A. K. Faradjian and R. Elber, J. Chem. Phys. 120(23), 10880-10889 (2004)]. However, the current formulation is exact and is still significantly more efficient than straightforward MD simulations on the system studied. PMID:25747056

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

Bello-Rivas, Juan M.; Elber, Ron; Department of Chemistry, University of Texas at Austin, Austin, Texas 78712

A new theory and an exact computer algorithm for calculating kinetics and thermodynamic properties of a particle system are described. The algorithm avoids trapping in metastable states, which are typical challenges for Molecular Dynamics (MD) simulations on rough energy landscapes. It is based on the division of the full space into Voronoi cells. Prior knowledge or coarse sampling of space points provides the centers of the Voronoi cells. Short time trajectories are computed between the boundaries of the cells that we call milestones and are used to determine fluxes at the milestones. The flux function, an essential component of themore » new theory, provides a complete description of the statistical mechanics of the system at the resolution of the milestones. We illustrate the accuracy and efficiency of the exact Milestoning approach by comparing numerical results obtained on a model system using exact Milestoning with the results of long trajectories and with a solution of the corresponding Fokker-Planck equation. The theory uses an equation that resembles the approximate Milestoning method that was introduced in 2004 [A. K. Faradjian and R. Elber, J. Chem. Phys. 120(23), 10880-10889 (2004)]. However, the current formulation is exact and is still significantly more efficient than straightforward MD simulations on the system studied.« less

Speeds of light in Stueckelberg-Horwitz-Piron electrodynamics

NASA Astrophysics Data System (ADS)

Land, Martin

2017-05-01

Stueckelberg-Horwitz-Piron (SHP) electrodynamics formalizes the distinction between coordinate time (measured by laboratory clocks) and chronology (temporal ordering) by defining 4D spacetime events x μ as functions of an external evolution parameter τ. As τ grows monotonically, the spacetime evolution of classical events x μ (τ) trace out particle worldlines dynamically and induce the five U(1) gauge potentials through which events interact. In analogy with the constant c that associates a unit of length x 0 with intervals of time t in standard relativity, we introduce a constant c 5 associated with the external time τ. Whereas the nonrelativistic limit of special relativity can be found by taking c → ∞, we show that 5D SHP goes over to an equilibrium state of Maxwell theory in the limit c 5 → 0. Thus, the dimensionless ratio c 5/c parameterizes the deviation of SHP from standard electrodynamics, in particular the coupling of events. Put another way, Maxwell theory can be understood as currents and fields relaxing to an equilibrium independent of chronological time as c 5 τ slows to zero. We find that taking 0 < c 5/c < 1 enables the resolution of several longstanding difficulties in SHP theory.

A Unifying Theory of Biological Function.

PubMed

van Hateren, J H

2017-01-01

A new theory that naturalizes biological function is explained and compared with earlier etiological and causal role theories. Etiological (or selected effects) theories explain functions from how they are caused over their evolutionary history. Causal role theories analyze how functional mechanisms serve the current capacities of their containing system. The new proposal unifies the key notions of both kinds of theories, but goes beyond them by explaining how functions in an organism can exist as factors with autonomous causal efficacy. The goal-directedness and normativity of functions exist in this strict sense as well. The theory depends on an internal physiological or neural process that mimics an organism's fitness, and modulates the organism's variability accordingly. The structure of the internal process can be subdivided into subprocesses that monitor specific functions in an organism. The theory matches well with each intuition on a previously published list of intuited ideas about biological functions, including intuitions that have posed difficulties for other theories.

Education as a Human Right. A Theory of Curriculum and Pedagogy. Advances in Contemporary Educational Thought, Volume 6.

ERIC Educational Resources Information Center

Vandenberg, Donald

This book develops and presents a theory of the curriculum and pedagogy for common, general education. Part 1 inquires into how people can know values and obligations and how this knowledge should affect education. In an analysis of the moral crisis, the book seeks a resolution by examining the great ethical theories of modern times. Each theory…

Experimental evaluation and basis function optimization of the spatially variant image-space PSF on the Ingenuity PET/MR scanner

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

Kotasidis, Fotis A., E-mail: Fotis.Kotasidis@unige.ch; Zaidi, Habib; Geneva Neuroscience Centre, Geneva University, CH-1205 Geneva

2014-06-15

Purpose: The Ingenuity time-of-flight (TF) PET/MR is a recently developed hybrid scanner combining the molecular imaging capabilities of PET with the excellent soft tissue contrast of MRI. It is becoming common practice to characterize the system's point spread function (PSF) and understand its variation under spatial transformations to guide clinical studies and potentially use it within resolution recovery image reconstruction algorithms. Furthermore, due to the system's utilization of overlapping and spherical symmetric Kaiser-Bessel basis functions during image reconstruction, its image space PSF and reconstructed spatial resolution could be affected by the selection of the basis function parameters. Hence, a detailedmore » investigation into the multidimensional basis function parameter space is needed to evaluate the impact of these parameters on spatial resolution. Methods: Using an array of 12 × 7 printed point sources, along with a custom made phantom, and with the MR magnet on, the system's spatially variant image-based PSF was characterized in detail. Moreover, basis function parameters were systematically varied during reconstruction (list-mode TF OSEM) to evaluate their impact on the reconstructed resolution and the image space PSF. Following the spatial resolution optimization, phantom, and clinical studies were subsequently reconstructed using representative basis function parameters. Results: Based on the analysis and under standard basis function parameters, the axial and tangential components of the PSF were found to be almost invariant under spatial transformations (∼4 mm) while the radial component varied modestly from 4 to 6.7 mm. Using a systematic investigation into the basis function parameter space, the spatial resolution was found to degrade for basis functions with a large radius and small shape parameter. However, it was found that optimizing the spatial resolution in the reconstructed PET images, while having a good basis function superposition and keeping the image representation error to a minimum, is feasible, with the parameter combination range depending upon the scanner's intrinsic resolution characteristics. Conclusions: Using the printed point source array as a MR compatible methodology for experimentally measuring the scanner's PSF, the system's spatially variant resolution properties were successfully evaluated in image space. Overall the PET subsystem exhibits excellent resolution characteristics mainly due to the fact that the raw data are not under-sampled/rebinned, enabling the spatial resolution to be dictated by the scanner's intrinsic resolution and the image reconstruction parameters. Due to the impact of these parameters on the resolution properties of the reconstructed images, the image space PSF varies both under spatial transformations and due to basis function parameter selection. Nonetheless, for a range of basis function parameters, the image space PSF remains unaffected, with the range depending on the scanner's intrinsic resolution properties.« less

Theory and optical design of x-ray echo spectrometers

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

Shvyd'ko, Yuri

X-ray echo spectroscopy, a space-domain counterpart of neutron spin echo, is a recently proposed inelastic x-ray scattering (IXS) technique. X-ray echo spectroscopy relies on imaging IXS spectra and does not require x-ray monochromatization. Due to this, the echo-type IXS spectrometers are broadband, and thus have a potential to simultaneously provide dramatically increased signal strength, reduced measurement times, and higher resolution compared to the traditional narrow-band scanning-type IXS spectrometers. The theory of x-ray echo spectrometers presented earlier [Yu. Shvyd'ko, Phys. Rev. Lett. 116, 080801 (2016)] is developed here further with a focus on questions of practical importance, which could facilitate opticalmore » design and assessment of the feasibility and performance of the echo spectrometers. Among others, the following questions are addressed: spectral resolution, refocusing condition, echo spectrometer tolerances, refocusing condition adjustment, effective beam size on the sample, spectral window of imaging and scanning range, impact of the secondary source size on the spectral resolution, angular dispersive optics, focusing and collimating optics, and detector's spatial resolution. In conclusion, examples of optical designs and characteristics of echo spectrometers with 1-meV and 0.1-meV resolutions are presented.« less

Theory and optical design of x-ray echo spectrometers

DOE PAGES

Shvyd'ko, Yuri

2017-08-02

X-ray echo spectroscopy, a space-domain counterpart of neutron spin echo, is a recently proposed inelastic x-ray scattering (IXS) technique. X-ray echo spectroscopy relies on imaging IXS spectra and does not require x-ray monochromatization. Due to this, the echo-type IXS spectrometers are broadband, and thus have a potential to simultaneously provide dramatically increased signal strength, reduced measurement times, and higher resolution compared to the traditional narrow-band scanning-type IXS spectrometers. The theory of x-ray echo spectrometers presented earlier [Yu. Shvyd'ko, Phys. Rev. Lett. 116, 080801 (2016)] is developed here further with a focus on questions of practical importance, which could facilitate opticalmore » design and assessment of the feasibility and performance of the echo spectrometers. Among others, the following questions are addressed: spectral resolution, refocusing condition, echo spectrometer tolerances, refocusing condition adjustment, effective beam size on the sample, spectral window of imaging and scanning range, impact of the secondary source size on the spectral resolution, angular dispersive optics, focusing and collimating optics, and detector's spatial resolution. In conclusion, examples of optical designs and characteristics of echo spectrometers with 1-meV and 0.1-meV resolutions are presented.« less

A High-Resolution Demodulation Algorithm for FBG-FP Static-Strain Sensors Based on the Hilbert Transform and Cross Third-Order Cumulant

PubMed Central

Huang, Wenzhu; Zhen, Tengkun; Zhang, Wentao; Zhang, Fusheng; Li, Fang

2015-01-01

Static strain can be detected by measuring a cross-correlation of reflection spectra from two fiber Bragg gratings (FBGs). However, the static-strain measurement resolution is limited by the dominant Gaussian noise source when using this traditional method. This paper presents a novel static-strain demodulation algorithm for FBG-based Fabry-Perot interferometers (FBG-FPs). The Hilbert transform is proposed for changing the Gaussian distribution of the two FBG-FPs’ reflection spectra, and a cross third-order cumulant is used to use the results of the Hilbert transform and get a group of noise-vanished signals which can be used to accurately calculate the wavelength difference of the two FBG-FPs. The benefit by these processes is that Gaussian noise in the spectra can be suppressed completely in theory and a higher resolution can be reached. In order to verify the precision and flexibility of this algorithm, a detailed theory model and a simulation analysis are given, and an experiment is implemented. As a result, a static-strain resolution of 0.9 nε under laboratory environment condition is achieved, showing a higher resolution than the traditional cross-correlation method. PMID:25923938

A High-Resolution Demodulation Algorithm for FBG-FP Static-Strain Sensors Based on the Hilbert Transform and Cross Third-Order Cumulant.

PubMed

Huang, Wenzhu; Zhen, Tengkun; Zhang, Wentao; Zhang, Fusheng; Li, Fang

2015-04-27

Static strain can be detected by measuring a cross-correlation of reflection spectra from two fiber Bragg gratings (FBGs). However, the static-strain measurement resolution is limited by the dominant Gaussian noise source when using this traditional method. This paper presents a novel static-strain demodulation algorithm for FBG-based Fabry-Perot interferometers (FBG-FPs). The Hilbert transform is proposed for changing the Gaussian distribution of the two FBG-FPs' reflection spectra, and a cross third-order cumulant is used to use the results of the Hilbert transform and get a group of noise-vanished signals which can be used to accurately calculate the wavelength difference of the two FBG-FPs. The benefit by these processes is that Gaussian noise in the spectra can be suppressed completely in theory and a higher resolution can be reached. In order to verify the precision and flexibility of this algorithm, a detailed theory model and a simulation analysis are given, and an experiment is implemented. As a result, a static-strain resolution of 0.9 nε under laboratory environment condition is achieved, showing a higher resolution than the traditional cross-correlation method.

A Manual on Nonviolence and Children.

ERIC Educational Resources Information Center

Judson, Stephanie, Comp.

This manual on teaching children non-violent attitudes and the skills for non-violent conflict resolution suggests teaching activities and methods, describes classrooms in which these methods have been employed, and explains the underlying theory of conflict resolution. The first part of the manual, an outgrowth of the Friends' Nonviolence and…

Design and application of an array extended blackbody

NASA Astrophysics Data System (ADS)

Zhang, Ya-zhou; Fan, Xiao-li; Lei, Hao; Zhou, Zhi-yuan

2018-02-01

An array extended blackbody is designed to quantitatively measure and evaluate the performance of infrared imaging systems. The theory, structure, control software and application of blackbody are introduced. The parameters of infrared imaging systems such as the maximum detectable range, detection sensitivity, spatial resolution and temperature resolution can be measured.

Measuring teamwork in primary care: Triangulation of qualitative and quantitative data.

PubMed

Brown, Judith Belle; Ryan, Bridget L; Thorpe, Cathy; Markle, Emma K R; Hutchison, Brian; Glazier, Richard H

2015-09-01

This article describes the triangulation of qualitative dimensions, reflecting high functioning teams, with the results of standardized teamwork measures. The study used a mixed methods design using qualitative and quantitative approaches to assess teamwork in 19 Family Health Teams in Ontario, Canada. This article describes dimensions from the qualitative phase using grounded theory to explore the issues and challenges to teamwork. Two quantitative measures were used in the study, the Team Climate Inventory (TCI) and the Providing Effective Resources and Knowledge (PERK) scale. For the triangulation analysis, the mean scores of these measures were compared with the qualitatively derived ratings for the dimensions. The final sample for the qualitative component was 107 participants. The qualitative analysis identified 9 dimensions related to high team functioning such as common philosophy, scope of practice, conflict resolution, change management, leadership, and team evolution. From these dimensions, teams were categorized numerically as high, moderate, or low functioning. Three hundred seventeen team members completed the survey measures. Mean site scores for the TCI and PERK were 3.87 and 3.88, respectively (of 5). The TCI was associated will all dimensions except for team location, space allocation, and executive director leadership. The PERK was associated with all dimensions except team location. Data triangulation provided qualitative and quantitative evidence of what constitutes teamwork. Leadership was pivotal in forging a common philosophy and encouraging team collaboration. Teams used conflict resolution strategies and adapted to the changes they encountered. These dimensions advanced the team's evolution toward a high functioning team. (c) 2015 APA, all rights reserved).

Bulk Fermi surface and momentum density in heavily doped La2-xSrxCuO4 using high-resolution Compton scattering and positron annihilation spectroscopies

NASA Astrophysics Data System (ADS)

Al-Sawai, W.; Barbiellini, B.; Sakurai, Y.; Itou, M.; Mijnarends, P. E.; Markiewicz, R. S.; Kaprzyk, S.; Wakimoto, S.; Fujita, M.; Basak, S.; Lin, H.; Wang, Yung Jui; Eijt, S. W. H.; Schut, H.; Yamada, K.; Bansil, A.

2012-03-01

We have observed the bulk Fermi surface (FS) in an overdoped (x=0.3) single crystal of La2-xSrxCuO4 by using Compton scattering. A two-dimensional (2D) momentum density reconstruction from measured Compton profiles yields a clear FS signature in the third Brillouin zone along [100]. The quantitative agreement between density functional theory (DFT) calculations and momentum density experiment suggests that Fermi-liquid physics is restored in the overdoped regime. In particular the predicted FS topology is found to be in good accord with the corresponding experimental data. We find similar quantitative agreement between the measured 2D angular correlation of positron annihilation radiation (2D-ACAR) spectra and the DFT-based computations. However, 2D-ACAR does not give such a clear signature of the FS in the extended momentum space in either the theory or the experiment.

Observation of the pressure effect in simulations of droplets splashing on a dry surface

NASA Astrophysics Data System (ADS)

Boelens, A. M. P.; Latka, A.; de Pablo, J. J.

2018-06-01

At atmospheric pressure, a drop of ethanol impacting on a solid surface produces a splash. Reducing the ambient pressure below its atmospheric value suppresses this splash. The origin of this so-called pressure effect is not well understood, and this study presents an in-depth comparison between various theoretical models that aim to predict splashing and simulations. In this paper, the pressure effect is explored numerically by resolving the Navier-Stokes equations at a 3-nm resolution. In addition to reproducing numerous experimental observations, it is found that different models all provide elements of what is observed in the simulations. The skating droplet model correctly predicts the existence and scaling of a gas film under the droplet, the lamella formation theory is able to correctly predict the scaling of the lamella ejection velocity as a function of the impact velocity for liquids with different viscosity, and lastly, the dewetting theory's hypothesis of a lift force acting on the liquid sheet after ejection is consistent with our results.

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

Nottale, Laurent; Célérier, Marie-Noëlle

One of the main results of scale relativity as regards the foundation of quantum mechanics is its explanation of the origin of the complex nature of the wave function. The scale relativity theory introduces an explicit dependence of physical quantities on scale variables, founding itself on the theorem according to which a continuous and non-differentiable space-time is fractal (i.e., scale-divergent). In the present paper, the nature of the scale variables and their relations to resolutions and differential elements are specified in the non-relativistic case (fractal space). We show that, owing to the scale-dependence which it induces, non-differentiability involves a fundamentalmore » two-valuedness of the mean derivatives. Since, in the scale relativity framework, the wave function is a manifestation of the velocity field of fractal space-time geodesics, the two-valuedness of velocities leads to write them in terms of complex numbers, and yields therefore the complex nature of the wave function, from which the usual expression of the Schrödinger equation can be derived.« less

Low-loss electron energy loss spectroscopy: An atomic-resolution complement to optical spectroscopies and application to graphene

DOE PAGES

Kapetanakis, Myron; Zhou, Wu; Oxley, Mark P.; ...

2015-09-25

Photon-based spectroscopies have played a central role in exploring the electronic properties of crystalline solids and thin films. They are a powerful tool for probing the electronic properties of nanostructures, but they are limited by lack of spatial resolution. On the other hand, electron-based spectroscopies, e.g., electron energy loss spectroscopy (EELS), are now capable of subangstrom spatial resolution. Core-loss EELS, a spatially resolved analog of x-ray absorption, has been used extensively in the study of inhomogeneous complex systems. In this paper, we demonstrate that low-loss EELS in an aberration-corrected scanning transmission electron microscope, which probes low-energy excitations, combined with amore » theoretical framework for simulating and analyzing the spectra, is a powerful tool to probe low-energy electron excitations with atomic-scale resolution. The theoretical component of the method combines density functional theory–based calculations of the excitations with dynamical scattering theory for the electron beam. We apply the method to monolayer graphene in order to demonstrate that atomic-scale contrast is inherent in low-loss EELS even in a perfectly periodic structure. The method is a complement to optical spectroscopy as it probes transitions entailing momentum transfer. The theoretical analysis identifies the spatial and orbital origins of excitations, holding the promise of ultimately becoming a powerful probe of the structure and electronic properties of individual point and extended defects in both crystals and inhomogeneous complex nanostructures. The method can be extended to probe magnetic and vibrational properties with atomic resolution.« less

Dichlorocarbene-Functionalized Fluorographene: Synthesis and Reaction Mechanism.

PubMed

Lazar, Petr; Chua, Chun Kiang; Holá, Kateřina; Zbořil, Radek; Otyepka, Michal; Pumera, Martin

2015-08-01

Halogen functionalization of graphene is an important branch of graphene research as it provides opportunities to tailor the band gap and catalytic properties of graphene. Monovalent C-X bond obviates pitfalls of functionalization with atoms of groups 13, 15, and 16, which can introduce various poorly defined groups. Here, the preparation of functionalized graphene containing both fluorine and chlorine atoms is shown. The starting material, fluorographite, undergoes a reaction with dichlorocarbene to provide dichlorocarbene-functionalized fluorographene (DCC-FG). The material is characterized by X-ray photoelectron spectroscopy, Raman spectroscopy, and high-resolution transmission electron microscopy with X-ray dispersive spectroscopy. It is found that the chlorine atoms in DCC-FG are distributed homogeneously over the entire area of the fluorographene sheet. Further density functional theory calculations show that the mechanism of dichlorocarbene attack on fluorographene sheet is a two-step process. Dichlorocarbene detaches fluorine atoms from fluorographene sheet and subsequently adds to the newly formed sp(2) carbons. Halogenated graphene consisting of two (or eventually three) types of halogen atoms is envisioned to find its way as new graphene materials with tailored properties. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Controlled ionic condensation at the surface of a native extremophile membrane

NASA Astrophysics Data System (ADS)

Contera, Sonia Antoranz; Voïtchovsky, Kislon; Ryan, John F.

2010-02-01

At the nanoscale level biological membranes present a complex interface with the solvent. The functional dynamics and relative flexibility of membrane components together with the presence of specific ionic effects can combine to create exciting new phenomena that challenge traditional theories such as the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory or models interpreting the role of ions in terms of their ability to structure water (structure making/breaking). Here we investigate ionic effects at the surface of a highly charged extremophile membrane composed of a proton pump (bacteriorhodopsin) and archaeal lipids naturally assembled into a 2D crystal. Using amplitude-modulation atomic force microscopy (AM-AFM) in solution, we obtained sub-molecular resolution images of ion-induced surface restructuring of the membrane. We demonstrate the presence of a stiff cationic layer condensed at its extracellular surface. This layer cannot be explained by traditional continuum theories. Dynamic force spectroscopy experiments suggest that it is produced by electrostatic correlation mediated by a Manning-type condensation of ions. In contrast, the cytoplasmic surface is dominated by short-range repulsive hydration forces. These findings are relevant to archaeal bioenergetics and halophilic adaptation. Importantly, they present experimental evidence of a natural system that locally controls its interactions with the surrounding medium and challenges our current understanding of biological interfaces.At the nanoscale level biological membranes present a complex interface with the solvent. The functional dynamics and relative flexibility of membrane components together with the presence of specific ionic effects can combine to create exciting new phenomena that challenge traditional theories such as the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory or models interpreting the role of ions in terms of their ability to structure water (structure making/breaking). Here we investigate ionic effects at the surface of a highly charged extremophile membrane composed of a proton pump (bacteriorhodopsin) and archaeal lipids naturally assembled into a 2D crystal. Using amplitude-modulation atomic force microscopy (AM-AFM) in solution, we obtained sub-molecular resolution images of ion-induced surface restructuring of the membrane. We demonstrate the presence of a stiff cationic layer condensed at its extracellular surface. This layer cannot be explained by traditional continuum theories. Dynamic force spectroscopy experiments suggest that it is produced by electrostatic correlation mediated by a Manning-type condensation of ions. In contrast, the cytoplasmic surface is dominated by short-range repulsive hydration forces. These findings are relevant to archaeal bioenergetics and halophilic adaptation. Importantly, they present experimental evidence of a natural system that locally controls its interactions with the surrounding medium and challenges our current understanding of biological interfaces. Electronic supplementary information (ESI) available: Figs. S1 and S2: amplitude- and phase-extension curves used to derive the data presented in Figs. 2 and 4. See DOI: 10.1039/b9nr00248k

Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer.

PubMed

Ghosh, Soumen; Sonnenberger, Andrew L; Hoyer, Chad E; Truhlar, Donald G; Gagliardi, Laura

2015-08-11

The correct description of charge transfer in ground and excited states is very important for molecular interactions, photochemistry, electrochemistry, and charge transport, but it is very challenging for Kohn-Sham (KS) density functional theory (DFT). KS-DFT exchange-correlation functionals without nonlocal exchange fail to describe both ground- and excited-state charge transfer properly. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory with a new type of density functional called an on-top density functional. Here we have used MC-PDFT to study challenging ground- and excited-state charge-transfer processes by using on-top density functionals obtained by translating KS exchange-correlation functionals. For ground-state charge transfer, MC-PDFT performs better than either the PBE exchange-correlation functional or CASPT2 wave function theory. For excited-state charge transfer, MC-PDFT (unlike KS-DFT) shows qualitatively correct behavior at long-range with great improvement in predicted excitation energies.

Analysis of a parallelized nonlinear elliptic boundary value problem solver with application to reacting flows

NASA Technical Reports Server (NTRS)

Keyes, David E.; Smooke, Mitchell D.

1987-01-01

A parallelized finite difference code based on the Newton method for systems of nonlinear elliptic boundary value problems in two dimensions is analyzed in terms of computational complexity and parallel efficiency. An approximate cost function depending on 15 dimensionless parameters is derived for algorithms based on stripwise and boxwise decompositions of the domain and a one-to-one assignment of the strip or box subdomains to processors. The sensitivity of the cost functions to the parameters is explored in regions of parameter space corresponding to model small-order systems with inexpensive function evaluations and also a coupled system of nineteen equations with very expensive function evaluations. The algorithm was implemented on the Intel Hypercube, and some experimental results for the model problems with stripwise decompositions are presented and compared with the theory. In the context of computational combustion problems, multiprocessors of either message-passing or shared-memory type may be employed with stripwise decompositions to realize speedup of O(n), where n is mesh resolution in one direction, for reasonable n.

Vectorial point spread function and optical transfer function in oblique plane imaging.

PubMed

Kim, Jeongmin; Li, Tongcang; Wang, Yuan; Zhang, Xiang

2014-05-05

Oblique plane imaging, using remote focusing with a tilted mirror, enables direct two-dimensional (2D) imaging of any inclined plane of interest in three-dimensional (3D) specimens. It can image real-time dynamics of a living sample that changes rapidly or evolves its structure along arbitrary orientations. It also allows direct observations of any tilted target plane in an object of which orientational information is inaccessible during sample preparation. In this work, we study the optical resolution of this innovative wide-field imaging method. Using the vectorial diffraction theory, we formulate the vectorial point spread function (PSF) of direct oblique plane imaging. The anisotropic lateral resolving power caused by light clipping from the tilted mirror is theoretically analyzed for all oblique angles. We show that the 2D PSF in oblique plane imaging is conceptually different from the inclined 2D slice of the 3D PSF in conventional lateral imaging. Vectorial optical transfer function (OTF) of oblique plane imaging is also calculated by the fast Fourier transform (FFT) method to study effects of oblique angles on frequency responses.

The Role of Perceptual Load in Inattentional Blindness

ERIC Educational Resources Information Center

Cartwright-Finch, Ula; Lavie, Nilli

2007-01-01

Perceptual load theory offers a resolution to the long-standing early vs. late selection debate over whether task-irrelevant stimuli are perceived, suggesting that irrelevant perception depends upon the perceptual load of task-relevant processing. However, previous evidence for this theory has relied on RTs and neuroimaging. Here we tested the…

Introducing Analysis of Conflict Theory Into the Social Science Classroom.

ERIC Educational Resources Information Center

Harris, Thomas E.

The paper provides a simplified introduction to conflict theory through a series of in-class exercises. Conflict resolution, defined as negotiated settlement, can occur through three forms of communication: tacit, implicit, and explicit. Tacit communication, taking place without face-to-face or written interaction, refers to inferences made and…

Ecosystemic Complexity Theory of Conflict: Understanding the Fog of Conflict

ERIC Educational Resources Information Center

Brack, Greg; Lassiter, Pamela S.; Hill, Michele B.; Moore, Sarah A.

2011-01-01

Counselors often engage in conflict mediation in professional practice. A model for understanding the complex and subtle nature of conflict resolution is presented. The ecosystemic complexity theory of conflict is offered to assist practitioners in navigating the fog of conflict. Theoretical assumptions are discussed with implications for clinical…

A Memory-Based Theory of Verbal Cognition

ERIC Educational Resources Information Center

Dennis, Simon

2005-01-01

The syntagmatic paradigmatic model is a distributed, memory-based account of verbal processing. Built on a Bayesian interpretation of string edit theory, it characterizes the control of verbal cognition as the retrieval of sets of syntagmatic and paradigmatic constraints from sequential and relational long-term memory and the resolution of these…

Surface dynamics of micellar diblock copolymer films

NASA Astrophysics Data System (ADS)

Song, Sanghoon; Cha, Wonsuk; Kim, Hyunjung; Jiang, Zhang; Narayanan, Suresh

2011-03-01

We studied the structure and surface dynamics of poly(styrene)-b-poly(dimethylsiloxane) (PS-b-PDMS) diblock copolymer films with micellar PDMS surrounded by PS shells. By `in-situ' high resolution synchrotron x-ray reflectivity and diffuse scattering, we obtained exact thickness, electron density and surface tension. A segregation layer near the top surface was appeared with increasing temperature Surface dynamics were measured as a function of film thickness and temperature by x-ray photon correlation spectroscopy. The best fit to relaxation time constants as a function of in-plane wavevectors were analyzed with a theory based on capillary waves with hydrodynamics with bilayer model Finally the viscosities for the top segregated layer as well as for the bottom layer are obtained at given temperatures This work was supported by National Research Foundation of Korea (R15-2008-006-01001-0), Seoul Research and Business Development Program (10816), and Sogang University Research Grant (2010).

Fourth-Order Spatial Correlation of Thermal Light

NASA Astrophysics Data System (ADS)

Wen, Feng; Zhang, Xun; Xue, Xin-Xin; Sun, Jia; Song, Jian-Ping; Zhang, Yan-Peng

2014-11-01

We investigate the fourth-order spatial correlation properties of pseudo-thermal light in the photon counting regime, and apply the Klyshko advanced-wave picture to describe the process of four-photon coincidence counting measurement. We deduce the theory of a proof-of-principle four-photon coincidence counting configuration, and find that if the four randomly radiated photons come from the same radiation area and are indistinguishable in principle, the fourth-order correlation of them is 24 times larger than that when four photons come from different radiation areas. In addition, we also show that the higher-order spatial correlation function can be decomposed into multiple lower-order correlation functions, and the contrast and visibility of low-order correlation peaks are less than those of higher orders, while the resolutions all are identical. This study may be useful for better understanding the four-photon interference and multi-channel correlation imaging.

Evaluating the effect of aging on interference resolution with time-varying complex networks analysis

PubMed Central

Ariza, Pedro; Solesio-Jofre, Elena; Martínez, Johann H.; Pineda-Pardo, José A.; Niso, Guiomar; Maestú, Fernando; Buldú, Javier M.

2015-01-01

In this study we used graph theory analysis to investigate age-related reorganization of functional networks during the active maintenance of information that is interrupted by external interference. Additionally, we sought to investigate network differences before and after averaging network parameters between both maintenance and interference windows. We compared young and older adults by measuring their magnetoencephalographic recordings during an interference-based working memory task restricted to successful recognitions. Data analysis focused on the topology/temporal evolution of functional networks during both the maintenance and interference windows. We observed that: (a) Older adults require higher synchronization between cortical brain sites in order to achieve a successful recognition, (b) The main differences between age groups arise during the interference window, (c) Older adults show reduced ability to reorganize network topology when interference is introduced, and (d) Averaging network parameters leads to a loss of sensitivity to detect age differences. PMID:26029079

Spiral Form of the Human Cochlea Results from Spatial Constraints.

PubMed

Pietsch, M; Aguirre Dávila, L; Erfurt, P; Avci, E; Lenarz, T; Kral, A

2017-08-08

The human inner ear has an intricate spiral shape often compared to shells of mollusks, particularly to the nautilus shell. It has inspired many functional hearing theories. The reasons for this complex geometry remain unresolved. We digitized 138 human cochleae at microscopic resolution and observed an astonishing interindividual variability in the shape. A 3D analytical cochlear model was developed that fits the analyzed data with high precision. The cochlear geometry neither matched a proposed function, namely sound focusing similar to a whispering gallery, nor did it have the form of a nautilus. Instead, the innate cochlear blueprint and its actual ontogenetic variants were determined by spatial constraints and resulted from an efficient packing of the cochlear duct within the petrous bone. The analytical model predicts well the individual 3D cochlear geometry from few clinical measures and represents a clinical tool for an individualized approach to neurosensory restoration with cochlear implants.

Visualizing the orientational dependence of an intermolecular potential

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Rashid, Mohammad A.; Jarvis, Samuel P.; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip

2016-02-01

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard-Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.

Photodissociation dynamics of the 2-propyl radical, C{sub 3}H{sub 7}

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

Noller, Bastian; Fischer, Ingo

2007-04-14

The photodissociation of 2-propyl leading to propene+H was investigated with nanosecond time resolution. A supersonic beam of isolated 2-propyl radicals was produced by pyrolysis of 2-bromopopane. The kinetic energy release of the H-atom photofragment was monitored as a function of excitation wavelength by photofragment Doppler spectroscopy via the Lyman-{alpha} transition. The loss of hydrogen atoms after excitation proceeds in {alpha} position to the radical center with a rate constant of 5.8x10{sup 7} s{sup -1} at 254 nm. Approximately 20% of the excess energy is deposited as translation in the H-atom photofragment. In contrast 1-propyl does not lose H atoms tomore » a significant extent. The experimental results are compared to simple Rice-Ramsperger-Kassel-Marcus calculations. The possible reaction pathways are examined in hybrid density functional theory calculations.« less

Identifying Few-Molecule Water Clusters with High Precision on Au(111) Surface.

PubMed

Dong, Anning; Yan, Lei; Sun, Lihuan; Yan, Shichao; Shan, Xinyan; Guo, Yang; Meng, Sheng; Lu, Xinghua

2018-06-01

Revealing the nature of a hydrogen-bond network in water structures is one of the imperative objectives of science. With the use of a low-temperature scanning tunneling microscope, water clusters on a Au(111) surface were directly imaged with molecular resolution by a functionalized tip. The internal structures of the water clusters as well as the geometry variations with the increase of size were identified. In contrast to a buckled water hexamer predicted by previous theoretical calculations, our results present deterministic evidence for a flat configuration of water hexamers on Au(111), corroborated by density functional theory calculations with properly implemented van der Waals corrections. The consistency between the experimental observations and improved theoretical calculations not only renders the internal structures of absorbed water clusters unambiguously, but also directly manifests the crucial role of van der Waals interactions in constructing water-solid interfaces.

Feasibility of high temporal resolution breast DCE-MRI using compressed sensing theory.

PubMed

Wang, Haoyu; Miao, Yanwei; Zhou, Kun; Yu, Yanming; Bao, Shanglian; He, Qiang; Dai, Yongming; Xuan, Stephanie Y; Tarabishy, Bisher; Ye, Yongquan; Hu, Jiani

2010-09-01

To investigate the feasibility of high temporal resolution breast DCE-MRI using compressed sensing theory. Two experiments were designed to investigate the feasibility of using reference image based compressed sensing (RICS) technique in DCE-MRI of the breast. The first experiment examined the capability of RICS to faithfully reconstruct uptake curves using undersampled data sets extracted from fully sampled clinical breast DCE-MRI data. An average approach and an approach using motion estimation and motion compensation (ME/MC) were implemented to obtain reference images and to evaluate their efficacy in reducing motion related effects. The second experiment, an in vitro phantom study, tested the feasibility of RICS for improving temporal resolution without degrading the spatial resolution. For the uptake-curve reconstruction experiment, there was a high correlation between uptake curves reconstructed from fully sampled data by Fourier transform and from undersampled data by RICS, indicating high similarity between them. The mean Pearson correlation coefficients for RICS with the ME/MC approach and RICS with the average approach were 0.977 +/- 0.023 and 0.953 +/- 0.031, respectively. The comparisons of final reconstruction results between RICS with the average approach and RICS with the ME/MC approach suggested that the latter was superior to the former in reducing motion related effects. For the in vitro experiment, compared to the fully sampled method, RICS improved the temporal resolution by an acceleration factor of 10 without degrading the spatial resolution. The preliminary study demonstrates the feasibility of RICS for faithfully reconstructing uptake curves and improving temporal resolution of breast DCE-MRI without degrading the spatial resolution.

Advanced astigmatism-corrected Czerny-Turner imaging spectrometer in spectral broadband

NASA Astrophysics Data System (ADS)

Cong, Hai-fang

2014-12-01

This paper reports an advanced Czerny-Turner optical structure which is used for the application in imaging spectrometers. To obtain the excellent imaging quality, a cylindrical lens with a wedge angle is used between the focusing mirror and the imaging plane to remove astigmatism in broadband. It makes the advanced optical system presents high resolution over the full bandwidth and decreases the cost. An example of the imaging spectrometer in the waveband of 260nm~520nm has been designed to prove our theory. It yields the excellent modulation transfer functions (MTF) of all fields of view which are more than 0.75 over the broadband under the required Nyquist frequency (20lp/mm).

An empirical approach for estimating stress-coupling lengths for marine-terminating glaciers

USGS Publications Warehouse

Enderlin, Ellyn; Hamilton, Gordon S.; O'Neel, Shad; Bartholomaus, Timothy C.; Morlighem, Mathieu; Holt, John W.

2016-01-01

Here we present a new empirical method to estimate the SCL for marine-terminating glaciers using high-resolution observations. We use the empirically-determined periodicity in resistive stress oscillations as a proxy for the SCL. Application of our empirical method to two well-studied tidewater glaciers (Helheim Glacier, SE Greenland, and Columbia Glacier, Alaska, USA) demonstrates that SCL estimates obtained using this approach are consistent with theory (i.e., can be parameterized as a function of the ice thickness) and with prior, independent SCL estimates. In order to accurately resolve stress variations, we suggest that similar empirical stress-coupling parameterizations be employed in future analyses of glacier dynamics.

Molecular Doping the Topological Dirac Semimetal Na3Bi across the Charge Neutrality Point with F4-TCNQ.

PubMed

Edmonds, Mark T; Hellerstedt, Jack; O'Donnell, Kane M; Tadich, Anton; Fuhrer, Michael S

2016-06-29

We perform low-temperature transport and high-resolution photoelectron spectroscopy on 20 nm thin film topological Dirac semimetal Na3Bi grown by molecular beam epitaxy. We demonstrate efficient electron depletion ∼10(13) cm(-2) of Na3Bi via vacuum deposition of molecular F4-TCNQ without degrading the sample mobility. For samples with low as-grown n-type doping (1 × 10(12) cm(-2)), F4-TCNQ doping can achieve charge neutrality and even a net p-type doping. Photoelectron spectroscopy and density functional theory are utilized to investigate the behavior of F4-TCNQ on the Na3Bi surface.

Free-falling Crystals: Biological Macromolecular Crystal Growth Studies in Low Earth Orbit

NASA Technical Reports Server (NTRS)

Judge, Russell A.; Snell, E. H.; Pusey, M. L.; Whitaker, Ann F. (Technical Monitor)

2001-01-01

Spacecraft orbiting the earth experience a reduced acceleration environment due to being in a state of continuous free-fall. This state colloquially termed microgravity, has produced improved X-ray diffraction quality crystals of biological macromolecules. Improvements in X-ray diffraction resolution (detail) or signal to noise, provide greater detail in the three-dimensional molecular structure providing information about the molecule, how it works, how to improve its function or how to impede it. Greater molecular detail obtained by crystallization in microgravity, has important implications for structural biology. In this article we examine the theories behind macromolecule crystal quality improvement in microgravity using results obtained from studies with the model protein, chicken egg white lysozyme.

Carotenoid-to-bacteriochlorophyll energy transfer through vibronic coupling in LH2 from Phaeosprillum molischianum.

PubMed

Thyrhaug, Erling; Lincoln, Craig N; Branchi, Federico; Cerullo, Giulio; Perlík, Václav; Šanda, František; Lokstein, Heiko; Hauer, Jürgen

2018-03-01

The peripheral light-harvesting antenna complex (LH2) of purple photosynthetic bacteria is an ideal testing ground for models of structure-function relationships due to its well-determined molecular structure and ultrafast energy deactivation. It has been the target for numerous studies in both theory and ultrafast spectroscopy; nevertheless, certain aspects of the convoluted relaxation network of LH2 lack a satisfactory explanation by conventional theories. For example, the initial carotenoid-to-bacteriochlorophyll energy transfer step necessary on visible light excitation was long considered to follow the Förster mechanism, even though transfer times as short as 40 femtoseconds (fs) have been observed. Such transfer times are hard to accommodate by Förster theory, as the moderate coupling strengths found in LH2 suggest much slower transfer within this framework. In this study, we investigate LH2 from Phaeospirillum (Ph.) molischianum in two types of transient absorption experiments-with narrowband pump and white-light probe resulting in 100 fs time resolution, and with degenerate broadband 10 fs pump and probe pulses. With regard to the split Q x band in this system, we show that vibronically mediated transfer explains both the ultrafast carotenoid-to-B850 transfer, and the almost complete lack of transfer to B800. These results are beyond Förster theory, which predicts an almost equal partition between the two channels.

Scales of Star Formation: Does Local Environment Matter?

NASA Astrophysics Data System (ADS)

Bittle, Lauren

2018-01-01

I will present my work on measuring molecular gas properties in local universe galaxies to assess the impact of local environment on the gas and thus star formation. I will also discuss the gas properties on spatial scales that span an order of magnitude to best understand the layers of star formation processes. Local environments within these galaxies include external mechanisms from starburst supernova shells, spiral arm structure, and superstar cluster radiation. Observations of CO giant molecular clouds (GMC) of ~150pc resolution in IC 10, the Local Group dwarf starburst, probe the large-scale diffuse gas, some of which are near supernova bubble ridges. We mapped CO clouds across the spiral NGC 7793 at intermediate scales of ~20pc resolution with ALMA. With the clouds, we can test theories of cloud formation and destruction in relation to the spiral arm pattern and cluster population from the HST LEGUS analysis. Addressing the smallest scales, I will show results of 30 Doradus ALMA observations of sub-parsec dense molecular gas clumps only 15pc away from a superstar cluster R136. Though star formation occurs directly from the collapse of densest molecular gas, we test theories of scale-free star formation, which suggests a constant slope of the mass function from ~150pc GMCs to sub-parsec clumps. Probing environments including starburst supernova shells, spiral arm structure, and superstar cluster radiation shed light on how these local external mechanisms affect the molecular gas at various scales of star formation.

On Resolutions of Cosmological Singularities in Higher-Spin Gravity

NASA Astrophysics Data System (ADS)

Burrington, Benjamin; Pando Zayas, Leopoldo; Rombes, Nicholas

2014-03-01

Gravity in three dimensions is simpler than in four, due to the lack of gravitational waves, and can be recast as a Chern-Simons theory. In this context, it is straightforward to generalize Einstein's gravity, with or without cosmological constant, by changing the gauge group. Using this, we study the resolution of certain cosmological singularities, and extend the singularity resolution scheme proposed by Krishnan and Roy. We discuss the resolution of a big-bang singularity in the case of gravity coupled to a spin-4 field realized as Chern-Simons theory with gauge group SL (4 , C) . We show the existence of gauge transformations that do not change the holonomy of the Chern-Simons gauge potential and lead to metrics without the initial singularity. We argue that such transformations always exist in the context of gravity coupled to a spin-N field when described by Chern-Simons with gauge group SL (N , C) . This work was supported by the DOE under grant DE-FG02-95ER40899, a research grant from Troy University, and the Honors Summer Fellowship at the University of Michigan.

How to Reconcile the Observed Velocity Function of Galaxies with Theory

NASA Astrophysics Data System (ADS)

Brooks, Alyson M.; Papastergis, Emmanouil; Christensen, Charlotte R.; Governato, Fabio; Stilp, Adrienne; Quinn, Thomas R.; Wadsley, James

2017-11-01

Within a Λ cold dark matter (ΛCDM) scenario, we use high-resolution cosmological simulations spanning over four orders of magnitude in galaxy mass to understand the deficit of dwarf galaxies in observed velocity functions (VFs). We measure velocities in as similar a way as possible to observations, including generating mock H I data cubes for our simulated galaxies. We demonstrate that this apples-to-apples comparison yields an “observed” VF in agreement with observations, reconciling the large number of low-mass halos expected in a ΛCDM cosmological model with the low number of observed dwarfs at a given velocity. We then explore the source of the discrepancy between observations and theory and conclude that the dearth of observed dwarf galaxies is primarily explained by two effects. The first effect is that galactic rotational velocities derived from the H I linewidth severely underestimate the maximum halo velocity. The second effect is that a large fraction of halos at the lowest masses are too faint to be detected by current galaxy surveys. We find that cored DM density profiles can contribute to the lower observed velocity of galaxies but only for galaxies in which the velocity is measured interior to the size of the core (˜3 kpc).

Effective interactions between soft-repulsive colloids: experiments, theory, and simulations.

PubMed

Mohanty, Priti S; Paloli, Divya; Crassous, Jérôme J; Zaccarelli, Emanuela; Schurtenberger, Peter

2014-03-07

We describe a combined experimental, theoretical, and simulation study of the structural correlations between cross-linked highly monodisperse and swollen Poly(N-isopropylacrylamide) microgel dispersions in the fluid phase in order to obtain the effective pair-interaction potential between the microgels. The density-dependent experimental pair distribution functions g(r)'s are deduced from real space studies using fluorescent confocal microscopy and compared with integral equation theory and molecular dynamics computer simulations. We use a model of Hertzian spheres that is capable to well reproduce the experimental pair distribution functions throughout the fluid phase, having fixed the particle size and the repulsive strength. Theoretically, a monodisperse system is considered whose properties are calculated within the Rogers-Young closure relation, while in the simulations the role of polydispersity is taken into account. We also discuss the various effects arising from the finite resolution of the microscope and from the noise coming from the fast Brownian motion of the particles at low densities, and compare the information content from data taken in 2D and 3D through a comparison with the corresponding simulations. Finally different potential shapes, recently adopted in studies of microgels, are also taken into account to assess which ones could also be used to describe the structure of the microgel fluid.

X-ray Diffraction and Density Functional Theory Provide Insight into Vanadate Binding to Homohexameric Bromoperoxidase II and the Mechanism of Bromide Oxidation.

PubMed

Radlow, Madlen; Czjzek, Mirjam; Jeudy, Alexandra; Dabin, Jerome; Delage, Ludovic; Leblanc, Catherine; Hartung, Jens

2018-05-18

X-ray diffraction of native bromoperoxidase II (EC 1.11.1.18) from the brown alga Ascophyllum nodosum reveals at a resolution of 2.26 Å details of orthovanadate binding and homohexameric protein organization. Three dimers interwoven in contact regions and tightened by hydrogen-bond-clamped guanidinium stacks along with regularly aligned water molecules form the basic structure of the enyzme. Intra- and intermolecular disulfide bridges further stabilize the enzyme preventing altogether the protein from denaturing up to a temperature of 90 °C, as evident from dynamic light scattering and the on-gel ortho-dianisidine assay. Every monomer binds one equivalent of orthovanadate in a cavity formed from side chains of three histidines, two arginines, one lysine, serine, and tryptophan. Protein binding occurs primarily through hydrogen bridges and superimposed by Coulomb attraction according to thermochemical model on density functional level of theory (B3LYP/6-311++G**). The strongest attractor is the arginine side chain mimic N-methylguanidinium, enhancing in positive cooperative manner hydrogen bridges toward weaker acceptors, such as residues from lysine and serine. Activating hydrogen peroxide occurs in the thermochemical model by side-on binding in orthovanadium peroxoic acid, oxidizing bromide with virtually no activation energy to hydrogen bonded hypobromous acid.

Subwavelength resolution from multilayered structure (Conference Presentation)

NASA Astrophysics Data System (ADS)

Cheng, Bo Han; Jen, Yi-Jun; Liu, Wei-Chih; Lin, Shan-wen; Lan, Yung-Chiang; Tsai, Din Ping

2016-10-01

Breaking optical diffraction limit is one of the most important issues needed to be overcome for the demand of high-density optoelectronic components. Here, a multilayered structure which consists of alternating semiconductor and dielectric layers for breaking optical diffraction limitation at THz frequency region are proposed and analyzed. We numerically demonstrate that such multilayered structure not only can act as a hyperbolic metamaterial but also a birefringence material via the control of the external temperature (or magnetic field). A practical approach is provided to control all the diffraction signals toward a specific direction by using transfer matrix method and effective medium theory. Numerical calculations and computer simulation (based on finite element method, FEM) are carried out, which agree well with each other. The temperature (or magnetic field) parameter can be tuned to create an effective material with nearly flat isofrequency feature to transfer (project) all the k-space signals excited from the object to be resolved to the image plane. Furthermore, this multilayered structure can resolve subwavelength structures at various incident THz light sources simultaneously. In addition, the resolution power for a fixed operating frequency also can be tuned by only changing the magnitude of external magnetic field. Such a device provides a practical route for multi-functional material, photolithography and real-time super-resolution image.

Fusion proton diagnostic for the C-2 field reversed configurationa)

NASA Astrophysics Data System (ADS)

Magee, R. M.; Clary, R.; Korepanov, S.; Smirnov, A.; Garate, E.; Knapp, K.; Tkachev, A.

2014-11-01

Measurements of the flux of fusion products from high temperature plasmas provide valuable insights into the ion energy distribution, as the fusion reaction rate is a very sensitive function of ion energy. In C-2, where field reversed configuration plasmas are formed by the collision of two compact toroids and partially sustained by high power neutral beam injection [M. Binderbauer et al., Phys. Rev. Lett. 105, 045003 (2010); M. Tuszewski et al., Phys. Rev. Lett. 108, 255008 (2012)], measurements of DD fusion neutron flux are used to diagnose ion temperature and study fast ion confinement and dynamics. In this paper, we will describe the development of a new 3 MeV proton detector that will complement existing neutron detectors. The detector is a large area (50 cm2), partially depleted, ion implanted silicon diode operated in a pulse counting regime. While the scintillator-based neutron detectors allow for high time resolution measurements (˜100 kHz), they have no spatial or energy resolution. The proton detector will provide 10 cm spatial resolution, allowing us to determine if the axial distribution of fast ions is consistent with classical fast ion theory or whether anomalous scattering mechanisms are active. We will describe in detail the diagnostic design and present initial data from a neutral beam test chamber.

High-Resolution Infrared and Electron-Diffraction Studies of Trimethylenecyclopropane ([3]-Radialene)

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

Wright, Corey; Holmes, Joshua; Nibler, Joseph W.

2013-05-16

Combined high-resolution spectroscopic, electron-diffraction, and quantum theoretical methods are particularly advantageous for small molecules of high symmetry and can yield accurate structures that reveal subtle effects of electron delocalization on molecular bonds. The smallest of the radialene compounds, trimethylenecyclopropane, [3]-radialene, has been synthesized and examined in the gas phase by these methods. The first high-resolution infrared spectra have been obtained for this molecule of D3h symmetry, leading to an accurate B0 rotational constant value of 0.1378629(8) cm-1, within 0.5% of the value obtained from electronic structure calculations (density functional theory (DFT) B3LYP/cc-pVTZ). This result is employed in an analysis ofmore » electron-diffraction data to obtain the rz bond lengths (in Å): C-H = 1.072 (17), C-C = 1.437 (4), and C=C = 1.330 (4). The analysis does not lead to an accurate value of the HCH angle; however, from comparisons of theoretical and experimental angles for similar compounds, the theoretical prediction of 117.5° is believed to be reliable to within 2°. The effect of electron delocalization in radialene is to reduce the single C-C bond length by 0.07 Å compared to that in cyclopropane.« less

Materials characterisation by angle-resolved scanning transmission electron microscopy.

PubMed

Müller-Caspary, Knut; Oppermann, Oliver; Grieb, Tim; Krause, Florian F; Rosenauer, Andreas; Schowalter, Marco; Mehrtens, Thorsten; Beyer, Andreas; Volz, Kerstin; Potapov, Pavel

2016-11-16

Solid-state properties such as strain or chemical composition often leave characteristic fingerprints in the angular dependence of electron scattering. Scanning transmission electron microscopy (STEM) is dedicated to probe scattered intensity with atomic resolution, but it drastically lacks angular resolution. Here we report both a setup to exploit the explicit angular dependence of scattered intensity and applications of angle-resolved STEM to semiconductor nanostructures. Our method is applied to measure nitrogen content and specimen thickness in a GaN x As 1-x layer independently at atomic resolution by evaluating two dedicated angular intervals. We demonstrate contrast formation due to strain and composition in a Si- based metal-oxide semiconductor field effect transistor (MOSFET) with Ge x Si 1-x stressors as a function of the angles used for imaging. To shed light on the validity of current theoretical approaches this data is compared with theory, namely the Rutherford approach and contemporary multislice simulations. Inconsistency is found for the Rutherford model in the whole angular range of 16-255 mrad. Contrary, the multislice simulations are applicable for angles larger than 35 mrad whereas a significant mismatch is observed at lower angles. This limitation of established simulations is discussed particularly on the basis of inelastic scattering.

Numerical analysis of scalar dissipation length-scales and their scaling properties

NASA Astrophysics Data System (ADS)

Vaishnavi, Pankaj; Kronenburg, Andreas

2006-11-01

Scalar dissipation rate, χ, is fundamental to the description of scalar-mixing in turbulent non-premixed combustion. Most contributions to the statistics for χ come from the finest turbulent mixing-scales and thus its adequate characterisation requires good resolution. Reliable χ-measurement is complicated by the trade-off between higher resolution and greater signal-to-noise ratio. Thus, the present numerical study utilises the error-free mixture fraction, Z, and fluid mechanical data from the turbulent reacting jet DNS of Pantano (2004). The aim is to quantify the resolution requirements for χ-measurement in terms of easily measurable properties of the flow like the integral-scale Reynolds number, Reδ, using spectral and spatial-filtering [cf. Barlow and Karpetis (2005)] analyses. Analysis of the 1-D cross-stream dissipation spectra enables the estimation of the dissipation length scales. It is shown that these spectrally-computed scales follow the expected Kolmogorov scaling with Reδ-0.75 . The work also involves local smoothening of the instantaneous χ-field over a non-overlapping spatial-interval (filter-width, wf), to study the smoothened χ-value as a function of wf, as wf is extrapolated to the smallest scale of interest. The dissipation length-scales thus captured show a stringent Reδ-1 scaling, compared to the usual Kolmogorov-type. This concurs with the criterion of 'resolution adequacy' of the DNS, as set out by Sreenivasan (2004) using the theory of multi-fractals.

Spatial resolution of the electrical conductance of ionic fluids using a Green-Kubo method.

PubMed

Jones, R E; Ward, D K; Templeton, J A

2014-11-14

We present a Green-Kubo method to spatially resolve transport coefficients in compositionally heterogeneous mixtures. We develop the underlying theory based on well-known results from mixture theory, Irving-Kirkwood field estimation, and linear response theory. Then, using standard molecular dynamics techniques, we apply the methodology to representative systems. With a homogeneous salt water system, where the expectation of the distribution of conductivity is clear, we demonstrate the sensitivities of the method to system size, and other physical and algorithmic parameters. Then we present a simple model of an electrochemical double layer where we explore the resolution limit of the method. In this system, we observe significant anisotropy in the wall-normal vs. transverse ionic conductances, as well as near wall effects. Finally, we discuss extensions and applications to more realistic systems such as batteries where detailed understanding of the transport properties in the vicinity of the electrodes is of technological importance.

Development of affective theory of mind across adolescence: disentangling the role of executive functions.

PubMed

Vetter, Nora C; Altgassen, Mareike; Phillips, Louise; Mahy, Caitlin E V; Kliegel, Matthias

2013-01-01

Theory of mind, the ability to understand mental states, involves inferences about others' cognitive (cognitive theory of mind) and emotional (affective theory of mind) mental states. The current study explored the role of executive functions in developing affective theory of mind across adolescence. Affective theory of mind and three subcomponents of executive functions (inhibition, updating, and shifting) were measured. Affective theory of mind was positively related to age, and all three executive functions. Specifically, inhibition explained the largest amount of variance in age-related differences in affective theory of mind.

Solving the inverse scattering problem in reflection-mode dynamic speckle-field phase microscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Zhou, Renjie; So, Peter T. C.; Yaqoob, Zahid; Jin, Di; Hosseini, Poorya; Kuang, Cuifang; Singh, Vijay Raj; Kim, Yang-Hyo; Dasari, Ramachandra R.

2017-02-01

Most of the quantitative phase microscopy systems are unable to provide depth-resolved information for measuring complex biological structures. Optical diffraction tomography provides a non-trivial solution to it by 3D reconstructing the object with multiple measurements through different ways of realization. Previously, our lab developed a reflection-mode dynamic speckle-field phase microscopy (DSPM) technique, which can be used to perform depth resolved measurements in a single shot. Thus, this system is suitable for measuring dynamics in a layer of interest in the sample. DSPM can be also used for tomographic imaging, which promises to solve the long-existing "missing cone" problem in 3D imaging. However, the 3D imaging theory for this type of system has not been developed in the literature. Recently, we have developed an inverse scattering model to rigorously describe the imaging physics in DSPM. Our model is based on the diffraction tomography theory and the speckle statistics. Using our model, we first precisely calculated the defocus response and the depth resolution in our system. Then, we further calculated the 3D coherence transfer function to link the 3D object structural information with the axially scanned imaging data. From this transfer function, we found that in the reflection mode excellent sectioning effect exists in the low lateral spatial frequency region, thus allowing us to solve the "missing cone" problem. Currently, we are working on using this coherence transfer function to reconstruct layered structures and complex cells.

Functional Heterogeneity and Convergence in the Right Temporoparietal Junction

PubMed Central

Lee, Su Mei; McCarthy, Gregory

2016-01-01

The right temporoparietal junction (rTPJ) is engaged by tasks that manipulate biological motion processing, Theory of Mind attributions, and attention reorienting. The proximity of activations elicited by these tasks raises the question of whether these tasks share common cognitive component processes that are subserved by common neural substrates. Here, we used high-resolution whole-brain functional magnetic resonance imaging in a within-subjects design to determine whether these tasks activate common regions of the rTPJ. Each participant was presented with the 3 tasks in the same imaging session. In a whole-brain analysis, we found that only the right and left TPJs were activated by all 3 tasks. Multivoxel pattern analysis revealed that the regions of overlap could still discriminate the 3 tasks. Notably, we found significant cross-task classification in the right TPJ, which suggests a shared neural process between the 3 tasks. Taken together, these results support prior studies that have indicated functional heterogeneity within the rTPJ but also suggest a convergence of function within a region of overlap. These results also call for further investigation into the nature of the function subserved in this overlap region. PMID:25477367

Comparative Study of Exchange-Correlation Functional and Potential for Evaluating Thermoelectric Transport Properties in d0 Perovskite Oxides

NASA Astrophysics Data System (ADS)

Ohkubo, Isao; Mori, Takao

2017-07-01

The influence of two different types of exchange-correlation functional/potential, namely, the generalized gradient approximation Perdew-Burke-Ernzerhof (GGA-PBE) functional and the modified Becke-Johnson (mBJ) potential, on the thermoelectric transport properties of d0 perovskite oxides (SrTiO3 and KTaO3) was investigated. The reduction of band dispersion induced by the mBJ scheme allows the improved prediction of band gap values by thelocal density approximation (LDA) and GGA, which increases the resolution of the increases in the density of states (DOS), carrier concentration, and effective mass near the conduction band edge. A comparison of the experimental effective mass values of d0 perovskite oxides shows that the effective mass values provided by the mBJ potential are similar to those provided by the GGA-PBE functional. Comparative analysis of the data obtained from Boltzmann theory calculations using the electronic structures determined with the GGA-PBE functional and the mBJ potential shows a difference in the transport coefficients owing to the increases in the DOS, carrier concentration, and effective mass induced by the mBJ scheme.

Post choice information integration as a causal determinant of confidence: Novel data and a computational account.

PubMed

Moran, Rani; Teodorescu, Andrei R; Usher, Marius

2015-05-01

Confidence judgments are pivotal in the performance of daily tasks and in many domains of scientific research including the behavioral sciences, psychology and neuroscience. Positive resolution i.e., the positive correlation between choice-correctness and choice-confidence is a critical property of confidence judgments, which justifies their ubiquity. In the current paper, we study the mechanism underlying confidence judgments and their resolution by investigating the source of the inputs for the confidence-calculation. We focus on the intriguing debate between two families of confidence theories. According to single stage theories, confidence is based on the same information that underlies the decision (or on some other aspect of the decision process), whereas according to dual stage theories, confidence is affected by novel information that is collected after the decision was made. In three experiments, we support the case for dual stage theories by showing that post-choice perceptual availability manipulations exert a causal effect on confidence-resolution in the decision followed by confidence paradigm. These finding establish the role of RT2, the duration of the post-choice information-integration stage, as a prime dependent variable that theories of confidence should account for. We then present a novel list of robust empirical patterns ('hurdles') involving RT2 to guide further theorizing about confidence judgments. Finally, we present a unified computational dual stage model for choice, confidence and their latencies namely, the collapsing confidence boundary model (CCB). According to CCB, a diffusion-process choice is followed by a second evidence-integration stage towards a stochastic collapsing confidence boundary. Despite its simplicity, CCB clears the entire list of hurdles. Copyright © 2015 Elsevier Inc. All rights reserved.

Quantum Interactive Dualism: The Libet and Einstein-Podolsky-RosenCausal Anomalies

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

Stapp, Henry P.

2006-02-20

The "free will" data of Benjamin Libet and the predictionsof quantum theory considered by Einstein, Podolsky,and Rosen, both posepuzzles within aconceptual framework that, simultaneously, is compatiblewith the theory of relativity and allows human subjects to freely choosehow they will act. The quantum theoretic resolutions of these puzzles aredescribed.

Critical Realism and Realist Review: Analyzing Complexity in Educational Restructuring and the Limits of Generalizing Program Theories Across Borders

ERIC Educational Resources Information Center

De Souza, Denise E.

2016-01-01

This article focuses on the design of a critical realist review that deployed Bhaskar's resolution, redescribing, retroduction, eliminating, identifying, and correcting schema and Pawson and Tilley's Context-Mechanism-Outcome configuration underpinned by realist social theory. Methodologically, the review examined the relationship between…

ɛ-connectedness, finite approximations, shape theory and coarse graining in hyperspaces

NASA Astrophysics Data System (ADS)

Alonso-Morón, Manuel; Cuchillo-Ibanez, Eduardo; Luzón, Ana

2008-12-01

We use upper semifinite hyperspaces of compacta to describe ε-connectedness and to compute homology from finite approximations. We find a new connection between ε-connectedness and the so-called Shape Theory. We construct a geodesically complete R-tree, by means of ε-components at different resolutions, whose behavior at infinite captures the topological structure of the space of components of a given compact metric space. We also construct inverse sequences of finite spaces using internal finite approximations of compact metric spaces. These sequences can be converted into inverse sequences of polyhedra and simplicial maps by means of what we call the Alexandroff-McCord correspondence. This correspondence allows us to relate upper semifinite hyperspaces of finite approximation with the Vietoris-Rips complexes of such approximations at different resolutions. Two motivating examples are included in the introduction. We propose this procedure as a different mathematical foundation for problems on data analysis. This process is intrinsically related to the methodology of shape theory. This paper reinforces Robins’s idea of using methods from shape theory to compute homology from finite approximations.

Geoid Recovery Using Geophysical Inverse Theory Applied to Satellite to Satellite Tracking Data

NASA Technical Reports Server (NTRS)

Gaposchkin, E. M.

2000-01-01

This report describes a new method for determination of the geopotential, or the equivalent geoid. It is based on Satellite-to-Satellite Tracking (SST) of two co-orbiting low earth satellites separated by a few hundred kilometers. The analysis is aimed at the GRACE Mission, though it is generally applicable to any SST data. It is proposed that the SST be viewed as a mapping mission. That is, the result will be maps of the geoid or gravity, as contrasted with determination of spherical harmonics or Fourier coefficients. A method has been developed, based on Geophysical Inverse Theory (GIT), that can provide maps at a prescribed (desired) resolution and the corresponding error map from the SST data. This computation can be done area by area avoiding simultaneous recovery of all the geopotential information. The necessary elements of potential theory, celestial mechanics, and Geophysical Inverse Theory are described, a computation architecture is described, and the results of several simulations presented. Centimeter accuracy geoids with 50 to 100 km resolution can be recovered with a 30 to 60 day mission.

Instrumental resolution of the chopper spectrometer 4SEASONS evaluated by Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Kajimoto, Ryoichi; Sato, Kentaro; Inamura, Yasuhiro; Fujita, Masaki

2018-05-01

We performed simulations of the resolution function of the 4SEASONS spectrometer at J-PARC by using the Monte Carlo simulation package McStas. The simulations showed reasonably good agreement with analytical calculations of energy and momentum resolutions by using a simplified description. We implemented new functionalities in Utsusemi, the standard data analysis tool used in 4SEASONS, to enable visualization of the simulated resolution function and predict its shape for specific experimental configurations.

Ultra high energy resolution focusing monochromator for inelastic X-ray scattering spectrometer

DOE PAGES

Suvorov, Alexey; Cunsolo, Alessandro; Chubar, Oleg; ...

2015-11-25

Further development of a focusing monochromator concept for X-ray energy resolution of 0.1 meV and below is presented. Theoretical analysis of several optical layouts based on this concept was supported by numerical simulations performed in the “Synchrotron Radiation Workshop” software package using the physical-optics approach and careful modeling of partially-coherent synchrotron (undulator) radiation. Along with the energy resolution, the spectral shape of the energy resolution function was investigated. We show that under certain conditions the decay of the resolution function tails can be faster than that of the Gaussian function.

Non-monotonic changes in performance with eccentricity modeled by multiple eccentricity-dependent limitations.

PubMed

Poirier, Frédéric J A M; Gurnsey, Rick

2005-08-01

Eccentricity-dependent resolution losses are sometimes compensated for in psychophysical experiments by magnifying (scaling) stimuli at each eccentricity. The use of either pre-selected scaling factors or unscaled stimuli sometimes leads to non-monotonic changes in performance as a function of eccentricity. We argue that such non-monotonic changes arise when performance is limited by more than one type of constraint at each eccentricity. Building on current methods developed to investigate peripheral perception [e.g., Watson, A. B. (1987). Estimation of local spatial scale. Journal of the Optical Society of America A, 4 (8), 1579-1582; Poirier, F. J. A. M., & Gurnsey, R. (2002). Two eccentricity dependent limitations on subjective contour discrimination. Vision Research, 42, 227-238; Strasburger, H., Rentschler, I., & Harvey Jr., L. O. (1994). Cortical magnification theory fails to predict visual recognition. European Journal of Neuroscience, 6, 1583-1588], we show how measured scaling can deviate from a linear function of eccentricity in a grating acuity task [Thibos, L. N., Still, D. L., & Bradley, A. (1996). Characterization of spatial aliasing and contrast sensitivity in peripheral vision. Vision Research, 36(2), 249-258]. This framework can also explain the central performance drop [Kehrer, L. (1989). Central performance drop on perceptual segregation tasks. Spatial Vision, 4, 45-62] and a case of "reverse scaling" of the integration window in symmetry [Tyler, C. W. (1999). Human symmetry detection exhibits reverse eccentricity scaling. Visual Neuroscience, 16, 919-922]. These cases of non-monotonic performance are shown to be consistent with multiple sources of resolution loss, each of which increases linearly with eccentricity. We conclude that most eccentricity research, including "oddities", can be explained by multiple-scaling theory as extended here, where the receptive field properties of all underlying mechanisms in a task increase in size with eccentricity, but not necessarily at the same rate.

Conflict Resolution Classrooms to Careers: An Emergent Theory of Change with Implications for a Strategy in Peace Education

ERIC Educational Resources Information Center

Cunliffe, Rachel H.

2017-01-01

Peace education provides for the development of knowledge, skills, and dispositions appropriate to effective peacebuilding. Therefore, the development of curriculum in degree programs which builds bridges by which students in conflict resolution/peace studies classrooms may cross over to the field of conflict transformation and peacebuilding may…

Problems and Resolutions in the Practice of Project Teaching in Higher Vocational Schools

ERIC Educational Resources Information Center

Sheng, Zhichong; Tan, Jianhua

2011-01-01

Recently, there has been a hot discussion on project teaching theory among many higher vocational schools; however the practice of project teaching is still in the beginning period. Hence, many problems appear in project lead. This paper aims to analyze the existing problems in the practice of project teaching and also raise some resolutions.

Extracting neuronal functional network dynamics via adaptive Granger causality analysis.

PubMed

Sheikhattar, Alireza; Miran, Sina; Liu, Ji; Fritz, Jonathan B; Shamma, Shihab A; Kanold, Patrick O; Babadi, Behtash

2018-04-24

Quantifying the functional relations between the nodes in a network based on local observations is a key challenge in studying complex systems. Most existing time series analysis techniques for this purpose provide static estimates of the network properties, pertain to stationary Gaussian data, or do not take into account the ubiquitous sparsity in the underlying functional networks. When applied to spike recordings from neuronal ensembles undergoing rapid task-dependent dynamics, they thus hinder a precise statistical characterization of the dynamic neuronal functional networks underlying adaptive behavior. We develop a dynamic estimation and inference paradigm for extracting functional neuronal network dynamics in the sense of Granger, by integrating techniques from adaptive filtering, compressed sensing, point process theory, and high-dimensional statistics. We demonstrate the utility of our proposed paradigm through theoretical analysis, algorithm development, and application to synthetic and real data. Application of our techniques to two-photon Ca 2+ imaging experiments from the mouse auditory cortex reveals unique features of the functional neuronal network structures underlying spontaneous activity at unprecedented spatiotemporal resolution. Our analysis of simultaneous recordings from the ferret auditory and prefrontal cortical areas suggests evidence for the role of rapid top-down and bottom-up functional dynamics across these areas involved in robust attentive behavior.

The Higgs field and the resolution of the Cosmological Constant Paradox in the Weyl-geometrical Universe.

PubMed

De Martini, Francesco

2017-11-13

The nature of the scalar field responsible for the cosmological inflation is found to be rooted in the most fundamental concept of Weyl's differential geometry: the parallel displacement of vectors in curved space-time. Within this novel geometrical scenario, the standard electroweak theory of leptons based on the SU (2) L ⊗ U (1) Y as well as on the conformal groups of space-time Weyl's transformations is analysed within the framework of a general-relativistic, conformally covariant scalar-tensor theory that includes the electromagnetic and the Yang-Mills fields. A Higgs mechanism within a spontaneous symmetry breaking process is identified and this offers formal connections between some relevant properties of the elementary particles and the dark energy content of the Universe. An 'effective cosmological potential': V eff is expressed in terms of the dark energy potential: [Formula: see text] via the 'mass reduction parameter': [Formula: see text], a general property of the Universe. The mass of the Higgs boson, which is considered a 'free parameter' by the standard electroweak theory, by our theory is found to be proportional to the mass [Formula: see text] which accounts for the measured cosmological constant, i.e. the measured content of vacuum-energy in the Universe. The non-integrable application of Weyl's geometry leads to a Proca equation accounting for the dynamics of a ϕ ρ -particle, a vector-meson proposed as an an optimum candidate for dark matter. On the basis of previous cosmic microwave background results our theory leads, in the condition of cosmological 'critical density', to the assessment of the average energy content of the ϕ ρ -excitation. The peculiar mathematical structure of V eff offers a clue towards a very general resolution of a most intriguing puzzle of modern quantum field theory, the 'Cosmological Constant Paradox' (here referred to as the ' Λ -Paradox'). Indeed, our 'universal' theory offers a resolution of the Λ -Paradox for all exponential inflationary potentials: V Λ ( T , ϕ )∝ e - nϕ , and for all linear superpositions of these potentials, where n belongs to the mathematical set of the 'real numbers'. An explicit solution of the Λ -Paradox is reported for n =2. The resolution of the Λ -Paradox cannot be achieved in the context of Riemann's differential geometry.This article is part of the themed issue 'Second quantum revolution: foundational questions'. © 2017 The Author(s).

Understanding parental behavior in pediatric palliative care: Attachment theory as a paradigm.

PubMed

Kearney, Joan A; Byrne, Mary W

2015-12-01

The objective of this conceptual paper was to present important constructs in attachment theory as they apply to parent and caregiver behavior in pediatric palliative care. Clarification of these constructs is provided with specific reference to their clinical application as well as their reflection in current empirical literature. Social attachment theory is proposed as a developmentally contextual model for the study of parenting in pediatric palliative and end-of-life care. A comprehensive search was conducted of pertinent literatures. These included classic as well as recent theory and research in attachment theory in addition to the empirical literatures on parent and family experience in pediatric palliative care, serious illness, and beyond to parental bereavement. Other relevant literature was examined with respect to the phenomena of concern. The empirical literature in pediatric palliative care supports the use of central concepts in attachment theory as foundational for further inquiry. This is evidenced in the emphasis on the importance of parental protection of the child, as well as executive activities such as decision making and other prominent parental operations, parental psychological resolution of the child's diagnosis and illness as well as coping and meaning making, and the core significance of parental relationships with providers who provide secure-base and safe-haven functions. The promise for developing integrated, conceptually based interventions from construction through implementation is of urgent importance to children and families receiving pediatric palliative care services. Focusing on key parental behaviors and processes within the context of a well-studied and contextually appropriate model will inform this task efficiently. The attachment paradigm meets these criteria and has promise in allowing us to move forward in developing well-defined, inclusive, and conceptually grounded protocols for child and family psychosocial research, practice, and education in this specialty.

Camera system resolution and its influence on digital image correlation

DOE PAGES

Reu, Phillip L.; Sweatt, William; Miller, Timothy; ...

2014-09-21

Digital image correlation (DIC) uses images from a camera and lens system to make quantitative measurements of the shape, displacement, and strain of test objects. This increasingly popular method has had little research on the influence of the imaging system resolution on the DIC results. This paper investigates the entire imaging system and studies how both the camera and lens resolution influence the DIC results as a function of the system Modulation Transfer Function (MTF). It will show that when making spatial resolution decisions (including speckle size) the resolution limiting component should be considered. A consequence of the loss ofmore » spatial resolution is that the DIC uncertainties will be increased. This is demonstrated using both synthetic and experimental images with varying resolution. The loss of image resolution and DIC accuracy can be compensated for by increasing the subset size, or better, by increasing the speckle size. The speckle-size and spatial resolution are now a function of the lens resolution rather than the more typical assumption of the pixel size. The study will demonstrate the tradeoffs associated with limited lens resolution.« less

a Band Selection Method for High Precision Registration of Hyperspectral Image

NASA Astrophysics Data System (ADS)

Yang, H.; Li, X.

2018-04-01

During the registration of hyperspectral images and high spatial resolution images, too much bands in a hyperspectral image make it difficult to select bands with good registration performance. Terrible bands are possible to reduce matching speed and accuracy. To solve this problem, an algorithm based on Cram'er-Rao lower bound theory is proposed to select good matching bands in this paper. The algorithm applies the Cram'er-Rao lower bound theory to the study of registration accuracy, and selects good matching bands by CRLB parameters. Experiments show that the algorithm in this paper can choose good matching bands and provide better data for the registration of hyperspectral image and high spatial resolution image.

A Study in HRT Resolution: Seeking Maximum Sensitivity Among Variations in Sensing Element Material

NASA Technical Reports Server (NTRS)

Morales, Jeremy M.

2005-01-01

The EXACT (Experiments Along Coexistence near Tricriticality) project endeavors to perform the most rigorous test to date of Renormalization Group theory. In most cases, the theory gives only approximate solutions, but it offers exact predictions in the case of the He-3-He-4 tricritical point. Currently, the project is focused on maximizing the performance of the low-temperature system's HRT (high resolution thermometer) near the tricritical point. The HRT uses a PdMn sensing element, the qualities of which change based on its Mn concentration and whether or not it is annealed. All sensing element combinations will be catalogued, and through the data, the optimum configuration will be reported.

Recursive Techniques for Computing Gluon Scattering in Anti-de-Sitter Space

NASA Astrophysics Data System (ADS)

Shyaka, Claude; Kharel, Savan

2016-03-01

The anti-de Sitter/conformal field theory correspondence is a relationship between two kinds of physical theories. On one side of the duality are special type of quantum (conformal) field theories known as the Yang-Mills theory. These quantum field theories are known to be equivalent to theories of gravity in Anti-de Sitter (AdS) space. The physical observables in the theory are the correlation functions that live in the boundary of AdS space. In general correlation functions are computed using configuration space and the expressions are extremely complicated. Using momentum basis and recursive techniques developed by Raju, we extend tree level correlation functions for four and five-point correlation functions in Yang-Mills theory in Anti-de Sitter space. In addition, we show that for certain external helicity, the correlation functions have simple analytic structure. Finally, we discuss how one can generalize these results to n-point functions. Hendrix college odyssey Grant.

Improved laser-based triangulation sensor with enhanced range and resolution through adaptive optics-based active beam control.

PubMed

Reza, Syed Azer; Khwaja, Tariq Shamim; Mazhar, Mohsin Ali; Niazi, Haris Khan; Nawab, Rahma

2017-07-20

Various existing target ranging techniques are limited in terms of the dynamic range of operation and measurement resolution. These limitations arise as a result of a particular measurement methodology, the finite processing capability of the hardware components deployed within the sensor module, and the medium through which the target is viewed. Generally, improving the sensor range adversely affects its resolution and vice versa. Often, a distance sensor is designed for an optimal range/resolution setting depending on its intended application. Optical triangulation is broadly classified as a spatial-signal-processing-based ranging technique and measures target distance from the location of the reflected spot on a position sensitive detector (PSD). In most triangulation sensors that use lasers as a light source, beam divergence-which severely affects sensor measurement range-is often ignored in calculations. In this paper, we first discuss in detail the limitations to ranging imposed by beam divergence, which, in effect, sets the sensor dynamic range. Next, we show how the resolution of laser-based triangulation sensors is limited by the interpixel pitch of a finite-sized PSD. In this paper, through the use of tunable focus lenses (TFLs), we propose a novel design of a triangulation-based optical rangefinder that improves both the sensor resolution and its dynamic range through adaptive electronic control of beam propagation parameters. We present the theory and operation of the proposed sensor and clearly demonstrate a range and resolution improvement with the use of TFLs. Experimental results in support of our claims are shown to be in strong agreement with theory.

Elemental Identification by Combining Atomic Force Microscopy and Kelvin Probe Force Microscopy.

PubMed

Schulz, Fabian; Ritala, Juha; Krejčí, Ondrej; Seitsonen, Ari Paavo; Foster, Adam S; Liljeroth, Peter

2018-06-01

There are currently no experimental techniques that combine atomic-resolution imaging with elemental sensitivity and chemical fingerprinting on single molecules. The advent of using molecular-modified tips in noncontact atomic force microscopy (nc-AFM) has made it possible to image (planar) molecules with atomic resolution. However, the mechanisms responsible for elemental contrast with passivated tips are not fully understood. Here, we investigate elemental contrast by carrying out both nc-AFM and Kelvin probe force microscopy (KPFM) experiments on epitaxial monolayer hexagonal boron nitride (hBN) on Ir(111). The hBN overlayer is inert, and the in-plane bonds connecting nearest-neighbor boron and nitrogen atoms possess strong covalent character and a bond length of only ∼1.45 Å. Nevertheless, constant-height maps of both the frequency shift Δ f and the local contact potential difference exhibit striking sublattice asymmetry. We match the different atomic sites with the observed contrast by comparison with nc-AFM image simulations based on the density functional theory optimized hBN/Ir(111) geometry, which yields detailed information on the origin of the atomic-scale contrast.

Computational study of the binding of CuII to Alzheimer's amyloid-beta peptide: do Abeta42 and Abeta40 bind copper in identical fashion?

PubMed

Mantri, Yogita; Fioroni, Marco; Baik, Mu-Hyun

2008-11-01

One of the many hypotheses on the pathogenesis of Alzheimer's disease is that the amyloid-beta peptide (Abeta) binds CuII and can catalytically generate H2O2, leading to oxidative damage in brain tissues. For a molecular level understanding of such catalysis it is critical to know the structure of the Abeta-CuII complex precisely. Unfortunately, no high-resolution structure is available to date and there is considerable debate over the copper coordination environment with no clear consensus on which residues are directly bound to CuII. Considering all plausible isomers of the copper-bound Abeta42 and Abeta40 using a combination of density functional theory and classical molecular dynamics methods, we report an atomic resolution structure for each possible complex. We evaluated the relative energies of these isomeric structures and surprisingly found that Abeta42 and Abeta40 display very different binding modes, suggesting that shorter peptides that are truncated at the C-terminus may not be realistic models for understanding the chemistry of the most neurotoxic peptide, Abeta42.

Method of calculating tsunami travel times in the Andaman Sea region

PubMed Central

Visuthismajarn, Parichart; Tanavud, Charlchai; Robson, Mark G.

2014-01-01

A new model to calculate tsunami travel times in the Andaman Sea region has been developed. The model specifically provides more accurate travel time estimates for tsunamis propagating to Patong Beach on the west coast of Phuket, Thailand. More generally, the model provides better understanding of the influence of the accuracy and resolution of bathymetry data on the accuracy of travel time calculations. The dynamic model is based on solitary wave theory, and a lookup function is used to perform bilinear interpolation of bathymetry along the ray trajectory. The model was calibrated and verified using data from an echosounder record, tsunami photographs, satellite altimetry records, and eyewitness accounts of the tsunami on 26 December 2004. Time differences for 12 representative targets in the Andaman Sea and the Indian Ocean regions were calculated. The model demonstrated satisfactory time differences (<2 min/h), despite the use of low resolution bathymetry (ETOPO2v2). To improve accuracy, the dynamics of wave elevation and a velocity correction term must be considered, particularly for calculations in the nearshore region. PMID:25741129

A novel and compact spectral imaging system based on two curved prisms

NASA Astrophysics Data System (ADS)

Nie, Yunfeng; Bin, Xiangli; Zhou, Jinsong; Li, Yang

2013-09-01

As a novel detection approach which simultaneously acquires two-dimensional visual picture and one-dimensional spectral information, spectral imaging offers promising applications on biomedical imaging, conservation and identification of artworks, surveillance of food safety, and so forth. A novel moderate-resolution spectral imaging system consisting of merely two optical elements is illustrated in this paper. It can realize the function of a relay imaging system as well as a 10nm spectral resolution spectroscopy. Compared to conventional prismatic imaging spectrometers, this design is compact and concise with only two special curved prisms by utilizing two reflective surfaces. In contrast to spectral imagers based on diffractive grating, the usage of compound-prism possesses characteristics of higher energy utilization and wider free spectral range. The seidel aberration theory and dispersive principle of this special prism are analyzed at first. According to the results, the optical system of this design is simulated, and the performance evaluation including spot diagram, MTF and distortion, is presented. In the end, considering the difficulty and particularity of manufacture and alignment, an available method for fabrication and measurement is proposed.

Bottom-up formation of robust gold carbide

PubMed Central

Westenfelder, Benedikt; Biskupek, Johannes; Meyer, Jannik C.; Kurasch, Simon; Lin, Xiaohang; Scholz, Ferdinand; Gross, Axel; Kaiser, Ute

2015-01-01

A new phenomenon of structural reorganization is discovered and characterized for a gold-carbon system by in-situ atomic-resolution imaging at temperatures up to 1300 K. Here, a graphene sheet serves in three ways, as a quasi transparent substrate for aberration-corrected high-resolution transmission electron microscopy, as an in-situ heater, and as carbon supplier. The sheet has been decorated with gold nanoislands beforehand. During electron irradiation at 80 kV and at elevated temperatures, the accumulation of gold atoms has been observed on defective graphene sites or edges as well as at the facets of gold nanocrystals. Both resulted in clustering, forming unusual crystalline structures. Their lattice parameters and surface termination differ significantly from standard gold nanocrystals. The experimental data, supported by electron energy loss spectroscopy and density-functional theory calculations, suggests that isolated gold and carbon atoms form – under conditions of heat and electron irradiation – a novel type of compound crystal, Au-C in zincblende structure. The novel material is metastable, but surprisingly robust, even under annealing condition. PMID:25772348

Step-by-step growth of epitaxially aligned polythiophene by surface-confined reaction

PubMed Central

Lipton-Duffin, J. A.; Miwa, J. A.; Kondratenko, M.; Cicoira, F.; Sumpter, B. G.; Meunier, V.; Perepichka, D. F.; Rosei, F.

2010-01-01

One of the great challenges in surface chemistry is to assemble aromatic building blocks into ordered structures that are mechanically robust and electronically interlinked—i.e., are held together by covalent bonds. We demonstrate the surface-confined growth of ordered arrays of poly(3,4-ethylenedioxythiophene) (PEDOT) chains, by using the substrate (the 110 facet of copper) simultaneously as template and catalyst for polymerization. Copper acts as promoter for the Ullmann coupling reaction, whereas the inherent anisotropy of the fcc 110 facet confines growth to a single dimension. High resolution scanning tunneling microscopy performed under ultrahigh vacuum conditions allows us to simultaneously image PEDOT oligomers and the copper lattice with atomic resolution. Density functional theory calculations confirm an unexpected adsorption geometry of the PEDOT oligomers, which stand on the sulfur atom of the thiophene ring rather than lying flat. This polymerization approach can be extended to many other halogen-terminated molecules to produce epitaxially aligned conjugated polymers. Such systems might be of central importance to develop future electronic and optoelectronic devices with high quality active materials, besides representing model systems for basic science investigations. PMID:20534511

High-Resolution Rotational Spectroscopy of a Molecular Rotary Motor

NASA Astrophysics Data System (ADS)

Domingos, Sergio R.; Cnossen, Arjen; Perez, Cristobal; Buma, Wybren Jan; Browne, Wesley R.; Feringa, Ben L.; Schnell, Melanie

2017-06-01

To develop synthetic molecular motors and machinery that can mimic their biological counterparts has become a stimulating quest in modern synthetic chemistry. Gas phase studies of these simpler synthetic model systems provide the necessary isolated conditions that facilitate the elucidation of their structural intricacies. We report the first high-resolution rotational study of a synthetic molecular rotary motor based on chiral overcrowded alkenes using chirp-pulsed Fourier transform microwave spectroscopy. Rotational constants and quartic centrifugal distortion constants were determined based on a fit using more than two hundred rotational transitions spanning 5≤J≤21 in the 2-4 GHz frequency range. Despite the lack of polar groups, the rotor's asymmetry produces strong a- and b-type rotational transitions arising from a single predominant conformer. Evidence for fragmentation of the rotor allows for unambiguous identification of the isolated rotor components. The experimental spectroscopic parameters of the rotor are compared and discussed against current high-level ab initio and density functional theory methods. Vicario et al. Chem. Commun., 5910-5912 (2005) Brown et al. Rev. Sci. Instrum., 79, 053103 (2008)

Method of calculating tsunami travel times in the Andaman Sea region.

PubMed

Kietpawpan, Monte; Visuthismajarn, Parichart; Tanavud, Charlchai; Robson, Mark G

2008-07-01

A new model to calculate tsunami travel times in the Andaman Sea region has been developed. The model specifically provides more accurate travel time estimates for tsunamis propagating to Patong Beach on the west coast of Phuket, Thailand. More generally, the model provides better understanding of the influence of the accuracy and resolution of bathymetry data on the accuracy of travel time calculations. The dynamic model is based on solitary wave theory, and a lookup function is used to perform bilinear interpolation of bathymetry along the ray trajectory. The model was calibrated and verified using data from an echosounder record, tsunami photographs, satellite altimetry records, and eyewitness accounts of the tsunami on 26 December 2004. Time differences for 12 representative targets in the Andaman Sea and the Indian Ocean regions were calculated. The model demonstrated satisfactory time differences (<2 min/h), despite the use of low resolution bathymetry (ETOPO2v2). To improve accuracy, the dynamics of wave elevation and a velocity correction term must be considered, particularly for calculations in the nearshore region.

Structure Elucidation of the Diagnostic Product Ion at m/z 97 Derived from Androst-4-en-3-One-Based Steroids by ESI-CID and IRMPD Spectroscopy

NASA Astrophysics Data System (ADS)

Thevis, Mario; Beuck, Simon; Höppner, Sebastian; Thomas, Andreas; Held, Joseph; Schäfer, Mathias; Oomens, Jos; Schänzer, Wilhelm

2012-03-01

Structure elucidation of steroids by mass spectrometry has been of great importance to various analytical arenas and numerous studies were conducted to provide evidence for the composition and origin of (tandem) mass spectrometry-derived product ions used to characterize and identify steroidal substances. The common product ion at m/z 97 generated from androst-4-ene-3-one analogs has been subject of various studies, including stable isotope-labeling and (high resolution/high accuracy) tandem mass spectrometry, but its gas-phase structure has never been confirmed. Using high resolution/high accuracy mass spectrometry and low resolution tandem mass spectrometry, density functional theory (DFT) calculation, and infrared multiple photon dissociation (IRMPD) spectroscopy employing a free electron laser, the structure of m/z 97 derived from testosterone was assigned to protonated 3-methyl-2-cyclopenten-1-one. This ion was identified in a set of six cyclic C6H9O+ isomers as computed at the B3LYP/6-311++G(2d,2p) level of theory (protonated 3-methyl-2-cyclopenten-1-one, 2-methyl-2-cyclopenten-1-one and 2-cyclohexen-1-one). Product ions of m/z 97 obtained from MS2 and MS3 experiments of protonated 3-methyl-2-cyclopenten-1-one, 2-methyl-2-cyclopenten-1-one, 2-cyclohexen-1-one, and testosterone corroborated the suggested gas-phase ion structure, which was eventually substantiated by IRMPD spectroscopy yielding a spectrum that convincingly matched the predicted counterpart. Finally, the dissociation pathway of the protonated molecule of testosterone to m/z 97 was revisited and an alternative pathway was suggested that considers the exclusion of C-10 along with the inclusion of C-5, which was experimentally demonstrated with stable isotope labeling.

Modelling Fine Scale Movement Corridors for the Tricarinate Hill Turtle

NASA Astrophysics Data System (ADS)

Mondal, I.; Kumar, R. S.; Habib, B.; Talukdar, G.

2016-06-01

Habitat loss and the destruction of habitat connectivity can lead to species extinction by isolation of population. Identifying important habitat corridors to enhance habitat connectivity is imperative for species conservation by preserving dispersal pattern to maintain genetic diversity. Circuit theory is a novel tool to model habitat connectivity as it considers habitat as an electronic circuit board and species movement as a certain amount of current moving around through different resistors in the circuit. Most studies involving circuit theory have been carried out at small scales on large ranging animals like wolves or pumas, and more recently on tigers. This calls for a study that tests circuit theory at a large scale to model micro-scale habitat connectivity. The present study on a small South-Asian geoemydid, the Tricarinate Hill-turtle (Melanochelys tricarinata), focuses on habitat connectivity at a very fine scale. The Tricarinate has a small body size (carapace length: 127-175 mm) and home range (8000-15000 m2), with very specific habitat requirements and movement patterns. We used very high resolution Worldview satellite data and extensive field observations to derive a model of landscape permeability at 1 : 2,000 scale to suit the target species. Circuit theory was applied to model potential corridors between core habitat patches for the Tricarinate Hill-turtle. The modelled corridors were validated by extensive ground tracking data collected using thread spool technique and found to be functional. Therefore, circuit theory is a promising tool for accurately identifying corridors, to aid in habitat studies of small species.

Electron transfer across a thermal gradient

PubMed Central

Craven, Galen T.

2016-01-01

Charge transfer is a fundamental process that underlies a multitude of phenomena in chemistry and biology. Recent advances in observing and manipulating charge and heat transport at the nanoscale, and recently developed techniques for monitoring temperature at high temporal and spatial resolution, imply the need for considering electron transfer across thermal gradients. Here, a theory is developed for the rate of electron transfer and the associated heat transport between donor–acceptor pairs located at sites of different temperatures. To this end, through application of a generalized multidimensional transition state theory, the traditional Arrhenius picture of activation energy as a single point on a free energy surface is replaced with a bithermal property that is derived from statistical weighting over all configurations where the reactant and product states are equienergetic. The flow of energy associated with the electron transfer process is also examined, leading to relations between the rate of heat exchange among the donor and acceptor sites as functions of the temperature difference and the electronic driving bias. In particular, we find that an open electron transfer channel contributes to enhanced heat transport between sites even when they are in electronic equilibrium. The presented results provide a unified theory for charge transport and the associated heat conduction between sites at different temperatures. PMID:27450086

Tuning up mind's pattern to nature's own idea: Eddington's early twenties case for variational derivatives

NASA Astrophysics Data System (ADS)

Smadja, Ivahn

This paper sets out to show how Eddington's early twenties case for variational derivatives significantly bears witness to a steady and consistent shift in focus from a resolute striving for objectivity towards "selective subjectivism" and structuralism. While framing his so-called "Hamiltonian derivatives" along the lines of previously available variational methods allowing to derive gravitational field equations from an action principle, Eddington assigned them a theoretical function of his own devising in The Mathematical Theory of Relativity (1923). I make clear that two stages should be marked out in Eddington's train of thought if the meaning of such variational derivatives is to be adequately assessed. As far as they were originally intended to embody the mind's collusion with nature by linking atomicity of matter with atomicity of action, variational derivatives were at first assigned a dual role requiring of them not only to express mind's craving for permanence but also to tune up mind's privileged pattern to "Nature's own idea". Whereas at a later stage, as affine field theory would provide a framework for world-building, such "Hamiltonian differentiation" would grow out of tune through gauge-invariance and, by disregarding how mathematical theory might precisely come into contact with actual world, would be turned into a mere heuristic device for structural knowledge.

NIFTY - Numerical Information Field Theory. A versatile PYTHON library for signal inference

NASA Astrophysics Data System (ADS)

Selig, M.; Bell, M. R.; Junklewitz, H.; Oppermann, N.; Reinecke, M.; Greiner, M.; Pachajoa, C.; Enßlin, T. A.

2013-06-01

NIFTy (Numerical Information Field Theory) is a software package designed to enable the development of signal inference algorithms that operate regardless of the underlying spatial grid and its resolution. Its object-oriented framework is written in Python, although it accesses libraries written in Cython, C++, and C for efficiency. NIFTy offers a toolkit that abstracts discretized representations of continuous spaces, fields in these spaces, and operators acting on fields into classes. Thereby, the correct normalization of operations on fields is taken care of automatically without concerning the user. This allows for an abstract formulation and programming of inference algorithms, including those derived within information field theory. Thus, NIFTy permits its user to rapidly prototype algorithms in 1D, and then apply the developed code in higher-dimensional settings of real world problems. The set of spaces on which NIFTy operates comprises point sets, n-dimensional regular grids, spherical spaces, their harmonic counterparts, and product spaces constructed as combinations of those. The functionality and diversity of the package is demonstrated by a Wiener filter code example that successfully runs without modification regardless of the space on which the inference problem is defined. NIFTy homepage http://www.mpa-garching.mpg.de/ift/nifty/; Excerpts of this paper are part of the NIFTy source code and documentation.

Implementation of a channelized Hotelling observer model to assess image quality of x-ray angiography systems.

PubMed

Favazza, Christopher P; Fetterly, Kenneth A; Hangiandreou, Nicholas J; Leng, Shuai; Schueler, Beth A

2015-01-01

Evaluation of flat-panel angiography equipment through conventional image quality metrics is limited by the scope of standard spatial-domain image quality metric(s), such as contrast-to-noise ratio and spatial resolution, or by restricted access to appropriate data to calculate Fourier domain measurements, such as modulation transfer function, noise power spectrum, and detective quantum efficiency. Observer models have been shown capable of overcoming these limitations and are able to comprehensively evaluate medical-imaging systems. We present a spatial domain-based channelized Hotelling observer model to calculate the detectability index (DI) of our different sized disks and compare the performance of different imaging conditions and angiography systems. When appropriate, changes in DIs were compared to expectations based on the classical Rose model of signal detection to assess linearity of the model with quantum signal-to-noise ratio (SNR) theory. For these experiments, the estimated uncertainty of the DIs was less than 3%, allowing for precise comparison of imaging systems or conditions. For most experimental variables, DI changes were linear with expectations based on quantum SNR theory. DIs calculated for the smallest objects demonstrated nonlinearity with quantum SNR theory due to system blur. Two angiography systems with different detector element sizes were shown to perform similarly across the majority of the detection tasks.

Spin-Multiplet Components and Energy Splittings by Multistate Density Functional Theory.

PubMed

Grofe, Adam; Chen, Xin; Liu, Wenjian; Gao, Jiali

2017-10-05

Kohn-Sham density functional theory has been tremendously successful in chemistry and physics. Yet, it is unable to describe the energy degeneracy of spin-multiplet components with any approximate functional. This work features two contributions. (1) We present a multistate density functional theory (MSDFT) to represent spin-multiplet components and to determine multiplet energies. MSDFT is a hybrid approach, taking advantage of both wave function theory and density functional theory. Thus, the wave functions, electron densities and energy density-functionals for ground and excited states and for different components are treated on the same footing. The method is illustrated on valence excitations of atoms and molecules. (2) Importantly, a key result is that for cases in which the high-spin components can be determined separately by Kohn-Sham density functional theory, the transition density functional in MSDFT (which describes electronic coupling) can be defined rigorously. The numerical results may be explored to design and optimize transition density functionals for configuration coupling in multiconfigurational DFT.

Theoretical study of closed-loop recycling liquid-liquid chromatography and experimental verification of the theory.

PubMed

Kostanyan, Artak E; Erastov, Andrey A

2016-09-02

The non-ideal recycling equilibrium-cell model including the effects of extra-column dispersion is used to simulate and analyze closed-loop recycling counter-current chromatography (CLR CCC). Previously, the operating scheme with the detector located before the column was considered. In this study, analysis of the process is carried out for a more realistic and practical scheme with the detector located immediately after the column. Peak equation for individual cycles and equations describing the transport of single peaks and complex chromatograms inside the recycling closed-loop, as well as equations for the resolution between single solute peaks of the neighboring cycles, for the resolution of peaks in the recycling chromatogram and for the resolution between the chromatograms of the neighboring cycles are presented. It is shown that, unlike conventional chromatography, increasing of the extra-column volume (the recycling line length) may allow a better separation of the components in CLR chromatography. For the experimental verification of the theory, aspirin, caffeine, coumarin and the solvent system hexane/ethyl acetate/ethanol/water (1:1:1:1) were used. Comparison of experimental and simulated processes of recycling and distribution of the solutes in the closed-loop demonstrated a good agreement between theory and experiment. Copyright © 2016 Elsevier B.V. All rights reserved.

Multichannel High Resolution Wide Swath SAR Imaging for Hypersonic Air Vehicle with Curved Trajectory.

PubMed

Zhou, Rui; Sun, Jinping; Hu, Yuxin; Qi, Yaolong

2018-01-31

Synthetic aperture radar (SAR) equipped on the hypersonic air vehicle in near space has many advantages over the conventional airborne SAR. However, its high-speed maneuvering characteristics with curved trajectory result in serious range migration, and exacerbate the contradiction between the high resolution and wide swath. To solve this problem, this paper establishes the imaging geometrical model matched with the flight trajectory of the hypersonic platform and the multichannel azimuth sampling model based on the displaced phase center antenna (DPCA) technology. Furthermore, based on the multichannel signal reconstruction theory, a more efficient spectrum reconstruction model using discrete Fourier transform is proposed to obtain the azimuth uniform sampling data. Due to the high complexity of the slant range model, it is difficult to deduce the processing algorithm for SAR imaging. Thus, an approximate range model is derived based on the minimax criterion, and the optimal second-order approximate coefficients of cosine function are obtained using the two-population coevolutionary algorithm. On this basis, aiming at the problem that the traditional Omega-K algorithm cannot compensate the residual phase with the difficulty of Stolt mapping along the range frequency axis, this paper proposes an Exact Transfer Function (ETF) algorithm for SAR imaging, and presents a method of range division to achieve wide swath imaging. Simulation results verify the effectiveness of the ETF imaging algorithm.

Multichannel High Resolution Wide Swath SAR Imaging for Hypersonic Air Vehicle with Curved Trajectory

PubMed Central

Zhou, Rui; Hu, Yuxin; Qi, Yaolong

2018-01-01

Synthetic aperture radar (SAR) equipped on the hypersonic air vehicle in near space has many advantages over the conventional airborne SAR. However, its high-speed maneuvering characteristics with curved trajectory result in serious range migration, and exacerbate the contradiction between the high resolution and wide swath. To solve this problem, this paper establishes the imaging geometrical model matched with the flight trajectory of the hypersonic platform and the multichannel azimuth sampling model based on the displaced phase center antenna (DPCA) technology. Furthermore, based on the multichannel signal reconstruction theory, a more efficient spectrum reconstruction model using discrete Fourier transform is proposed to obtain the azimuth uniform sampling data. Due to the high complexity of the slant range model, it is difficult to deduce the processing algorithm for SAR imaging. Thus, an approximate range model is derived based on the minimax criterion, and the optimal second-order approximate coefficients of cosine function are obtained using the two-population coevolutionary algorithm. On this basis, aiming at the problem that the traditional Omega-K algorithm cannot compensate the residual phase with the difficulty of Stolt mapping along the range frequency axis, this paper proposes an Exact Transfer Function (ETF) algorithm for SAR imaging, and presents a method of range division to achieve wide swath imaging. Simulation results verify the effectiveness of the ETF imaging algorithm. PMID:29385059

Surface defects evaluation system based on electromagnetic model simulation and inverse-recognition calibration method

NASA Astrophysics Data System (ADS)

Yang, Yongying; Chai, Huiting; Li, Chen; Zhang, Yihui; Wu, Fan; Bai, Jian; Shen, Yibing

2017-05-01

Digitized evaluation of micro sparse defects on large fine optical surfaces is one of the challenges in the field of optical manufacturing and inspection. The surface defects evaluation system (SDES) for large fine optical surfaces is developed based on our previously reported work. In this paper, the electromagnetic simulation model based on Finite-Difference Time-Domain (FDTD) for vector diffraction theory is firstly established to study the law of microscopic scattering dark-field imaging. Given the aberration in actual optical systems, point spread function (PSF) approximated by a Gaussian function is introduced in the extrapolation from the near field to the far field and the scatter intensity distribution in the image plane is deduced. Analysis shows that both diffraction-broadening imaging and geometrical imaging should be considered in precise size evaluation of defects. Thus, a novel inverse-recognition calibration method is put forward to avoid confusion caused by diffraction-broadening effect. The evaluation method is applied to quantitative evaluation of defects information. The evaluation results of samples of many materials by SDES are compared with those by OLYMPUS microscope to verify the micron-scale resolution and precision. The established system has been applied to inspect defects on large fine optical surfaces and can achieve defects inspection of surfaces as large as 850 mm×500 mm with the resolution of 0.5 μm.

Off-axis electron holography combining summation of hologram series with double-exposure phase-shifting: Theory and application.

PubMed

Boureau, Victor; McLeod, Robert; Mayall, Benjamin; Cooper, David

2018-06-04

In this paper we discuss developments for Lorentz mode or "medium resolution" off-axis electron holography such that it is now routinely possible obtain very high sensitivity phase maps with high spatial resolution whilst maintaining a large field of view. Modifications of the usual Fourier reconstruction procedure have been used to combine series of holograms for sensitivity improvement with a phase-shifting method for doubling the spatial resolution. In the frame of these developments, specific attention is given to the phase standard deviation description and its interaction with the spatial resolution as well as the processing of reference holograms. An experimental study based on Dark-Field Electron Holography (DFEH), using a SiGe/Si multilayer epitaxy sample is compared with theory. The method's efficiency of removing the autocorrelation term during hologram reconstruction is discussed. Software has been written in DigitalMicrograph that can be used to routinely perform these tasks. To illustrate the real improvements made using these methods we show that a strain measurement sensitivity of  ±  0.025 % can be achieved with a spatial resolution of 2 nm and  ±  0.13 % with a spatial resolution of 1 nm whilst maintaining a useful field of view of 300 nm. In the frame of these measurements a model of strain noise for DFEH has also been developed. Copyright © 2018. Published by Elsevier B.V.

General Relativity without paradigm of space-time covariance, and resolution of the problem of time

NASA Astrophysics Data System (ADS)

Soo, Chopin; Yu, Hoi-Lai

2014-01-01

The framework of a theory of gravity from the quantum to the classical regime is presented. The paradigm shift from full space-time covariance to spatial diffeomorphism invariance, together with clean decomposition of the canonical structure, yield transparent physical dynamics and a resolution of the problem of time. The deep divide between quantum mechanics and conventional canonical formulations of quantum gravity is overcome with a Schrödinger equation for quantum geometrodynamics that describes evolution in intrinsic time. Unitary time development with gauge-invariant temporal ordering is also viable. All Kuchar observables become physical; and classical space-time, with direct correlation between its proper times and intrinsic time intervals, emerges from constructive interference. The framework not only yields a physical Hamiltonian for Einstein's theory, but also prompts natural extensions and improvements towards a well behaved quantum theory of gravity. It is a consistent canonical scheme to discuss Horava-Lifshitz theories with intrinsic time evolution, and of the many possible alternatives that respect 3-covariance (rather than the more restrictive 4-covariance of Einstein's theory), Horava's "detailed balance" form of the Hamiltonian constraint is essentially pinned down by this framework. Issues in quantum gravity that depend on radiative corrections and the rigorous definition and regularization of the Hamiltonian operator are not addressed in this work.

Modified Lagrange invariants and their role in determining transverse and axial imaging resolutions of self-interference incoherent holographic systems.

PubMed

Rosen, Joseph; Kelner, Roy

2014-11-17

The Lagrange invariant is a well-known law for optical imaging systems formulated in the frame of ray optics. In this study, we reformulate this law in terms of wave optics and relate it to the resolution limits of various imaging systems. Furthermore, this modified Lagrange invariant is generalized for imaging along the z axis, resulting with the axial Lagrange invariant which can be used to analyze the axial resolution of various imaging systems. To demonstrate the effectiveness of the theory, analysis of the lateral and the axial imaging resolutions is provided for Fresnel incoherent correlation holography (FINCH) systems.

Conflict Resolution in the Parent-Child, Marital, and Peer Contexts and Children's Aggression in the Peer Group: A Process-Oriented Cultural Perspective

ERIC Educational Resources Information Center

Feldman, Ruth; Masalha, Shafiq; Derdikman-Eiron, Ruth

2010-01-01

Theories of socialization propose that children's ability to handle conflicts is learned at home through mechanisms of participation and observation--participating in parent-child conflict and observing the conflicts between parents. We assessed modes of conflict resolution in the parent-child, marriage, and peer-group contexts among 141 Israeli…

Angle-adjustable density field formulation for the modeling of crystalline microstructure

NASA Astrophysics Data System (ADS)

Wang, Zi-Le; Liu, Zhirong; Huang, Zhi-Feng

2018-05-01

A continuum density field formulation with particle-scale resolution is constructed to simultaneously incorporate the orientation dependence of interparticle interactions and the rotational invariance of the system, a fundamental but challenging issue in modeling the structure and dynamics of a broad range of material systems across variable scales. This generalized phase field crystal-type approach is based upon the complete expansion of particle direct correlation functions and the concept of isotropic tensors. Through applications to the modeling of various two- and three-dimensional crystalline structures, our study demonstrates the capability of bond-angle control in this continuum field theory and its effects on the emergence of ordered phases, and provides a systematic way of performing tunable angle analyses for crystalline microstructures.

Role of the kinematics of probing electrons in electron energy-loss spectroscopy of solid surfaces

NASA Astrophysics Data System (ADS)

Nazarov, V. U.; Silkin, V. M.; Krasovskii, E. E.

2016-01-01

Inelastic scattering of electrons incident on a solid surface is determined by two properties: (i) electronic response of the target system and (ii) the detailed quantum-mechanical motion of the projectile electron inside and in the vicinity of the target. We emphasize the equal importance of the second ingredient, pointing out the fundamental limitations of the conventionally used theoretical description of the electron energy-loss spectroscopy (EELS) in terms of the "energy-loss functions." Our approach encompasses the dipole and impact scattering as specific cases, with the emphasis on the quantum-mechanical treatment of the probe electron. Applied to the high-resolution EELS of Ag surface, our theory largely agrees with recent experiments, while some instructive exceptions are rationalized.

Nanoparticles in alumina: Microscopy and Theory

NASA Astrophysics Data System (ADS)

Idrobo, Juan C.; Halabica, Andrej; Rashkeev, Sergey; Glazoff, Michael V.; Boatner, Lynn A.; Haglund, Richard F.; Pennycook, Stephen. J.; Pantelides, Sokrates T.

2007-03-01

Transition-metal nanoparticles formed by ion implantation in alumina can be used to modify the optical properties of naturally oxidized and anodized aluminum. Here, we report atomic-resolution Z-contrast images using a scanning transmission electron microscope (STEM) of CoFe and other metal nanoparticles in alumina. We also report electron energy loss spectra (EELS) and relate them to visual appearance and optical properties. Finally, we report first-principles density- functional calculations of nucleation mechanisms for these nanoparticles. This research was sponsored by the Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, U.S. Department of Energy, under contract DE-AC05- 00OR22725 with Oak Ridge National Laboratory, managed and operated by UT-Battelle, by NSF grant No. DMR-0513048, and by Alcoa Inc.

Three-body Coulomb problem probed by mapping the Bethe surface in ionizing ion-atom collisions.

PubMed

Moshammer, R; Perumal, A; Schulz, M; Rodríguez, V D; Kollmus, H; Mann, R; Hagmann, S; Ullrich, J

2001-11-26

The three-body Coulomb problem has been explored in kinematically complete experiments on single ionization of helium by 100 MeV/u C(6+) and 3.6 MeV/u Au(53+) impact. Low-energy electron emission ( E(e)<150 eV) as a function of the projectile deflection theta(p) (momentum transfer), i.e., the Bethe surface [15], has been mapped with Delta theta(p)+/-25 nanoradian resolution at extremely large perturbations ( 3.6 MeV/u Au(53+)) where single ionization occurs at impact parameters of typically 10 times the He K-shell radius. The experimental data are not in agreement with state-of-the-art continuum distorted wave-eikonal initial state theory.

Water-Mediated Proton Hopping on an Iron Oxide Surface

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

Merte, L. R.; Peng, Guowen; Bechstein, Ralf

2012-05-18

The diffusion of hydrogen atoms across solid oxide surfaces is often assumed to be accelerated by the presence of water molecules. Here we present a high-resolution, high-speed scanning tunneling microscopy (STM) study of the diffusion of H atoms on an FeO thin film. STM movies directly reveal a water-mediated hydrogen diffusion mechanism on the oxide surface at temperatures between 100 and 300 kelvin. Density functional theory calculations and isotope-exchange experiments confirm the STM observations, and a proton-transfer mechanism that proceeds via an H3O+-like transition state is revealed. This mechanism differs from that observed previously for rutile TiO2(110), where water dissociationmore » is a key step in proton diffusion.« less

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

Dhayal, Rajendra S.; Liao, Jian-Hong; Kahlal, Samia

An air- and moisture-stable nanoscale polyhydrido copper cluster [Cu 32(H) 20{S 2P(O i Pr) 2 } 12 ] (1 H) was synthesized and structurally characterized. The molecular structure of 1 H exhibits a hexacapped pseudo-rhombohedral core of 14 Cu atoms sandwiched between two nestlike triangular cupola fragments of (2x9) Cu atoms in an elongated triangular gyrobicupola polyhedron. The discrete Cu 32 cluster is stabilized by 12 dithiophosphate ligands and a record number of 20 hydride ligands, which were found by high-resolution neutron diffraction to exhibit tri-, tetra-, and pentacoordinated hydrides in capping and interstitial modes. We conclude that this resultmore » was further supported by a density functional theory investigation on the simplified model [Cu 32(H) 20(S 2PH 2) 12].« less

Focusing the view on nature's water-splitting catalyst.

PubMed

Zein, Samir; Kulik, Leonid V; Yano, Junko; Kern, Jan; Pushkar, Yulia; Zouni, Athina; Yachandra, Vittal K; Lubitz, Wolfgang; Neese, Frank; Messinger, Johannes

2008-03-27

Nature invented a catalyst about 3Gyr ago, which splits water with high efficiency into molecular oxygen and hydrogen equivalents (protons and electrons). This reaction is energetically driven by sunlight and the active centre contains relatively cheap and abundant metals: manganese and calcium. This biological system therefore forms the paradigm for all man-made attempts for direct solar fuel production, and several studies are underway to determine the electronic and geometric structures of this catalyst. In this report we briefly summarize the problems and the current status of these efforts and propose a density functional theory-based strategy for obtaining a reliable high-resolution structure of this unique catalyst that includes both the inorganic core and the first ligand sphere.

Focusing the view on nature's water-splitting catalyst

PubMed Central

Zein, Samir; Kulik, Leonid V; Yano, Junko; Kern, Jan; Pushkar, Yulia; Zouni, Athina; Yachandra, Vittal K; Lubitz, Wolfgang; Neese, Frank; Messinger, Johannes

2007-01-01

Nature invented a catalyst about 3 Gyr ago, which splits water with high efficiency into molecular oxygen and hydrogen equivalents (protons and electrons). This reaction is energetically driven by sunlight and the active centre contains relatively cheap and abundant metals: manganese and calcium. This biological system therefore forms the paradigm for all man-made attempts for direct solar fuel production, and several studies are underway to determine the electronic and geometric structures of this catalyst. In this report we briefly summarize the problems and the current status of these efforts and propose a density functional theory-based strategy for obtaining a reliable high-resolution structure of this unique catalyst that includes both the inorganic core and the first ligand sphere. PMID:17989003

Emergence of nanoscale inhomogeneity in the superconducting state of a homogeneously disordered conventional superconductor

PubMed Central

Kamlapure, Anand; Das, Tanmay; Ganguli, Somesh Chandra; Parmar, Jayesh B.; Bhattacharyya, Somnath; Raychaudhuri, Pratap

2013-01-01

The notion of spontaneous formation of an inhomogeneous superconducting state is at the heart of most theories attempting to understand the superconducting state in the presence of strong disorder. Using scanning tunneling spectroscopy and high resolution scanning transmission electron microscopy, we experimentally demonstrate that under the competing effects of strong homogeneous disorder and superconducting correlations, the superconducting state of a conventional superconductor, NbN, spontaneously segregates into domains. Tracking these domains as a function of temperature we observe that the superconducting domains persist across the bulk superconducting transition, Tc, and disappear close to the pseudogap temperature, T*, where signatures of superconducting correlations disappear from the tunneling spectrum and the superfluid response of the system. PMID:24132046

Emergence of nanoscale inhomogeneity in the superconducting state of a homogeneously disordered conventional superconductor.

PubMed

Kamlapure, Anand; Das, Tanmay; Ganguli, Somesh Chandra; Parmar, Jayesh B; Bhattacharyya, Somnath; Raychaudhuri, Pratap

2013-10-17

The notion of spontaneous formation of an inhomogeneous superconducting state is at the heart of most theories attempting to understand the superconducting state in the presence of strong disorder. Using scanning tunneling spectroscopy and high resolution scanning transmission electron microscopy, we experimentally demonstrate that under the competing effects of strong homogeneous disorder and superconducting correlations, the superconducting state of a conventional superconductor, NbN, spontaneously segregates into domains. Tracking these domains as a function of temperature we observe that the superconducting domains persist across the bulk superconducting transition, Tc, and disappear close to the pseudogap temperature, T*, where signatures of superconducting correlations disappear from the tunneling spectrum and the superfluid response of the system.

Super resolution reconstruction of infrared images based on classified dictionary learning

NASA Astrophysics Data System (ADS)

Liu, Fei; Han, Pingli; Wang, Yi; Li, Xuan; Bai, Lu; Shao, Xiaopeng

2018-05-01

Infrared images always suffer from low-resolution problems resulting from limitations of imaging devices. An economical approach to combat this problem involves reconstructing high-resolution images by reasonable methods without updating devices. Inspired by compressed sensing theory, this study presents and demonstrates a Classified Dictionary Learning method to reconstruct high-resolution infrared images. It classifies features of the samples into several reasonable clusters and trained a dictionary pair for each cluster. The optimal pair of dictionaries is chosen for each image reconstruction and therefore, more satisfactory results is achieved without the increase in computational complexity and time cost. Experiments and results demonstrated that it is a viable method for infrared images reconstruction since it improves image resolution and recovers detailed information of targets.

Ground based planetary research

NASA Technical Reports Server (NTRS)

1973-01-01

High spatial resolution spectrophotometric observations made in the wavelength region lambda lambda 0.6 - 2.0 micrometers are used to study the Jovian and Saturnian limb darkening. Limb darkening coefficients (k) of the Minnaert function are derived for the cloud layers of both planets. A value of k = 1.0 is found for Jupiter over the entire disk while values of between 0.75 and 0.90 are found for different latitudes for Saturn. These data are used to derive geometric albedoes (G) for the various belts, zones, spots and regions observed on Jupiter and Saturn. These values of G and k are in turn used to show that an isotropic scattering model is invalid for Jupiter and that at least an asymmetric scattering function, such as the Euler function, is needed to fit the Jovian data. The Jovian scattering function is found to generally vary between 0.960 and 0.994 as a function of wavelength and the feature observed. The Saturn geometric albedoes and values of k indicate that Euler's function fails to adequately model the scattering properties of the Saturnian clouds. As a result it is suggested that simple scattering theory may not apply to the Saturn clouds or that they are better represented by a cumulus cloud model.

[An improved low spectral distortion PCA fusion method].

PubMed

Peng, Shi; Zhang, Ai-Wu; Li, Han-Lun; Hu, Shao-Xing; Meng, Xian-Gang; Sun, Wei-Dong

2013-10-01

Aiming at the spectral distortion produced in PCA fusion process, the present paper proposes an improved low spectral distortion PCA fusion method. This method uses NCUT (normalized cut) image segmentation algorithm to make a complex hyperspectral remote sensing image into multiple sub-images for increasing the separability of samples, which can weaken the spectral distortions of traditional PCA fusion; Pixels similarity weighting matrix and masks were produced by using graph theory and clustering theory. These masks are used to cut the hyperspectral image and high-resolution image into some sub-region objects. All corresponding sub-region objects between the hyperspectral image and high-resolution image are fused by using PCA method, and all sub-regional integration results are spliced together to produce a new image. In the experiment, Hyperion hyperspectral data and Rapid Eye data were used. And the experiment result shows that the proposed method has the same ability to enhance spatial resolution and greater ability to improve spectral fidelity performance.

Monochromatic X-ray-induced thermal effect on four-reflection “nested” meV-monochromators: dynamical diffraction theory and finite-element analysis

NASA Astrophysics Data System (ADS)

Hu, Ling-Fei; Gao, Li-Dan; Li, Zhen-Jie; Wang, Shan-Feng; Sheng, Wei-Fan; Liu, Peng; Xu, Wei

2015-09-01

The high energy resolution monochromator (HRM) is widely used in inelastic scattering programs to detect phonons with energy resolution, down to the meV level. Although the large amount of heat from insertion devices can be reduced by a high heat-load monochromator, the unbalanced heat load on the inner pair of crystals in a nested HRM can affect its overall performance. Here, a theoretical analysis of the unbalanced heat load using dynamical diffraction theory and finite element analysis is presented. By utilizing the ray-tracing method, the performance of different HRM nesting configurations is simulated. It is suggested that the heat balance ratio, energy resolution, and overall spectral transmission efficiency are the figures of merit for evaluating the performance of nested HRMs. Although the present study is mainly focused on nested HRMs working at 57Fe nuclear resonant energy at 14.4 keV, it is feasible to extend this to other nested HRMs working at different energies.

Functional cardiac magnetic resonance microscopy

NASA Astrophysics Data System (ADS)

Brau, Anja Christina Sophie

2003-07-01

The study of small animal models of human cardiovascular disease is critical to our understanding of the origin, progression, and treatment of this pervasive disease. Complete analysis of disease pathophysiology in these animal models requires measuring structural and functional changes at the level of the whole heart---a task for which an appropriate non-invasive imaging method is needed. The purpose of this work was thus to develop an imaging technique to support in vivo characterization of cardiac structure and function in rat and mouse models of cardiovascular disease. Whereas clinical cardiac magnetic resonance imaging (MRI) provides accurate assessment of the human heart, the extension of cardiac MRI from humans to rodents presents several formidable scaling challenges. Acquiring images of the mouse heart with organ definition and fluidity of contraction comparable to that achieved in humans requires an increase in spatial resolution by a factor of 3000 and an increase in temporal resolution by a factor of ten. No single technical innovation can meet the demanding imaging requirements imposed by the small animal. A functional cardiac magnetic resonance microscopy technique was developed by integrating improvements in physiological control, imaging hardware, biological synchronization of imaging, and pulse sequence design to achieve high-quality images of the murine heart with high spatial and temporal resolution. The specific methods and results from three different sets of imaging experiments are presented: (1) 2D functional imaging in the rat with spatial resolution of 175 mum2 x 1 mm and temporal resolution of 10 ms; (2) 3D functional imaging in the rat with spatial resolution of 100 mum 2 x 500 mum and temporal resolution of 30 ms; and (3) 2D functional imaging in the mouse with spatial resolution down to 100 mum2 x 1 mm and temporal resolution of 10 ms. The cardiac microscopy technique presented here represents a novel collection of technologies capable of acquiring routine high-quality images of murine cardiac structure and function with minimal artifacts and markedly higher spatial resolution compared to conventional techniques. This work is poised to serve a valuable role in the evaluation of cardiovascular disease and should find broad application in studies ranging from basic pathophysiology to drug discovery.

Advancing adolescent maternal development: a grounded theory.

PubMed

Atkinson, Leah D; Peden-McAlpine, Cynthia J

2014-01-01

This paper reports a substantive grounded theory called the theory of Advancing Adolescent Maternal Development. A grounded theory approach was used. Thirty public health nurses working with adolescent clients in a state public health nurse home visiting program volunteered to participate in this study. The basic social psychological problem that emerged from the data was incomplete and at risk adolescent maternal development. Social support and public health nursing interventions are central in the problem resolution process which occurs in stages. Study results can be used to inform the nursing care of pregnant and parenting adolescents. © 2014.

Visualization of Membrane Pore in Live Cells Reveals a Dynamic-Pore Theory Governing Fusion and Endocytosis.

PubMed

Shin, Wonchul; Ge, Lihao; Arpino, Gianvito; Villarreal, Seth A; Hamid, Edaeni; Liu, Huisheng; Zhao, Wei-Dong; Wen, Peter J; Chiang, Hsueh-Cheng; Wu, Ling-Gang

2018-05-03

Fusion is thought to open a pore to release vesicular cargoes vital for many biological processes, including exocytosis, intracellular trafficking, fertilization, and viral entry. However, fusion pores have not been observed and thus proved in live cells. Its regulatory mechanisms and functions remain poorly understood. With super-resolution STED microscopy, we observed dynamic fusion pore behaviors in live (neuroendocrine) cells, including opening, expansion, constriction, and closure, where pore size may vary between 0 and 490 nm within 26 milliseconds to seconds (vesicle size: 180-720 nm). These pore dynamics crucially determine the efficiency of vesicular cargo release and vesicle retrieval. They are generated by competition between pore expansion and constriction. Pharmacology and mutation experiments suggest that expansion and constriction are mediated by F-actin-dependent membrane tension and calcium/dynamin, respectively. These findings provide the missing live-cell evidence, proving the fusion-pore hypothesis, and establish a live-cell dynamic-pore theory accounting for fusion, fission, and their regulation. Published by Elsevier Inc.

Scattering resonances in bimolecular collisions between NO radicals and H2 challenge the theoretical gold standard

NASA Astrophysics Data System (ADS)

Vogels, Sjoerd N.; Karman, Tijs; Kłos, Jacek; Besemer, Matthieu; Onvlee, Jolijn; van der Avoird, Ad; Groenenboom, Gerrit C.; van de Meerakker, Sebastiaan Y. T.

2018-02-01

Over the last 25 years, the formalism known as coupled-cluster (CC) theory has emerged as the method of choice for the ab initio calculation of intermolecular interaction potentials. The implementation known as CCSD(T) is often referred to as the gold standard in quantum chemistry. It gives excellent agreement with experimental observations for a variety of energy-transfer processes in molecular collisions, and it is used to calibrate density functional theory. Here, we present measurements of low-energy collisions between NO radicals and H2 molecules with a resolution that challenges the most sophisticated quantum chemistry calculations at the CCSD(T) level. Using hitherto-unexplored anti-seeding techniques to reduce the collision energy in a crossed-beam inelastic-scattering experiment, a resonance structure near 14 cm-1 is clearly resolved in the state-to-state integral cross-section, and a unique resonance fingerprint is observed in the corresponding differential cross-section. This resonance structure discriminates between two NO-H2 potentials calculated at the CCSD(T) level and pushes the required accuracy beyond the gold standard.

Vibrational spectroscopic study, structural analysis, photophysical properties and theoretical calculations of cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline

NASA Astrophysics Data System (ADS)

Baldenebro-López, Jesús; Báez-Castro, Alberto; Glossman-Mitnik, Daniel; Höpfl, Herbert; Cruz-Enríquez, Adriana; Miranda-Soto, Valentín; Parra-Hake, Miguel; Campos-Gaxiola, José J.

2017-02-01

cis-(±)-2,4,5-tris(pyridin-2-yl)imidazoline has been fully characterized by FT-IR, FT-Raman, UV-Vis and fluorescence spectroscopy, one- and two-dimensional NMR spectroscopy (1H, 1H-1H gCOSY, 1H-1H gNOESY,13C{1H} ATP, 1H-13C and 1H-15N gHSQC and 1H-13C gHMBC), high-resolution mass spectrometry (HR-FAB+), TG-DSC analysis and low-temperature single-crystal X-ray diffraction analysis. Additionally, the molecular geometry and the vibrational infrared and Raman frequencies were calculated by density functional theory using the M06/6-31G(d) level of theory, showing good agreement with the experimental results. The title compound showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV-Vis and fluorescence spectroscopy and compared to the theoretically obtained parameters using TD-DFT calculations. Natural and Mulliken atomic charges and the molecular electrostatic potential (MEP) have been mapped.

Some elements of a theory of multidimensional complex variables. I - General theory. II - Expansions of analytic functions and application to fluid flows

NASA Technical Reports Server (NTRS)

Martin, E. Dale

1989-01-01

The paper introduces a new theory of N-dimensional complex variables and analytic functions which, for N greater than 2, is both a direct generalization and a close analog of the theory of ordinary complex variables. The algebra in the present theory is a commutative ring, not a field. Functions of a three-dimensional variable were defined and the definition of the derivative then led to analytic functions.

Optoelectronic image scanning with high spatial resolution and reconstruction fidelity

NASA Astrophysics Data System (ADS)

Craubner, Siegfried I.

2002-02-01

In imaging systems the detector arrays deliver at the output time-discrete signals, where the spatial frequencies of the object scene are mapped into the electrical signal frequencies. Since the spatial frequency spectrum cannot be bandlimited by the front optics, the usual detector arrays perform a spatial undersampling and as a consequence aliasing occurs. A means to partially suppress the backfolded alias band is bandwidth limitation in the reconstruction low-pass, at the price of resolution loss. By utilizing a bilinear detector array in a pushbroom-type scanner, undersampling and aliasing can be overcome. For modeling the perception, the theory of discrete systems and multirate digital filter banks is applied, where aliasing cancellation and perfect reconstruction play an important role. The discrete transfer function of a bilinear array can be imbedded into the scheme of a second-order filter bank. The detector arrays already build the analysis bank and the overall filter bank is completed with the synthesis bank, for which stabilized inverse filters are proposed, to compensate for the low-pass characteristics and to approximate perfect reconstruction. The synthesis filter branch can be realized in a so-called `direct form,' or the `polyphase form,' where the latter is an expenditure-optimal solution, which gives advantages when implemented in a signal processor. This paper attempts to introduce well-established concepts of the theory of multirate filter banks into the analysis of scanning imagers, which is applicable in a much broader sense than for the problems addressed here. To the author's knowledge this is also a novelty.

Subwavelength optical lithography via classical light: A possible implementation

NASA Astrophysics Data System (ADS)

You, Jieyu; Liao, Zeyang; Hemmer, P. R.; Zubairy, M. Suhail

2018-04-01

The resolution of an interferometric optical lithography system is about the half wavelength of the illumination light. We proposed a method based on Doppleron resonance to achieve a resolution beyond half wavelength [Phys. Rev. Lett. 96, 163603 (2006), 10.1103/PhysRevLett.96.163603]. Here, we analyze a possible experimental demonstration of this method in the negatively charged silicon-vacancy (SiV-) system by considering realistic experimental parameters. Our results show that quarter wavelength resolution and beyond can be achieved in this system even in room temperature without using perturbation theory.

Studying AGN Jets At Extreme Angular Resolution

NASA Astrophysics Data System (ADS)

Bruni, Gabriele

2016-10-01

RadioAstron is a 10m antenna orbiting on the Russian Speckt-R spacecraft, launched in 2011. Performing radio interferometry with a global array of ground telescopes, it is providing record angular resolution. The Key Science Project on AGN polarization is exploiting it to study in great detail the configuration of magnetic fields in AGN jets, and understand their formation and collimation. To date, the project has already achieved the highest angular resolution image ever obtained in Astronomy, and detected brightness temperatures exceeding the ones predicted by theory of AGN.

Spontaneous Rapid Resolution of Acute Epidural Hematoma in Childhood

PubMed Central

Gülşen, Ismail; Ak, Hakan; Sösüncü, Enver; Yavuz, Alpaslan; Kiymaz, Nejmi

2013-01-01

Acute epidural hematoma is a critical emergency all around the world, and its aggressive diagnosis and treatment are of vital importance. Emergent surgical evacuation of the hematoma is known as standard management; however, conservative procedures are also used for small ones. Spontaneous rapid resolution of these hematomas has also been reported in eight pediatric cases. Various theories have been proposed to explain the underlying pathophysiology of this resolution. Herein, we are reporting a new pediatric case with spontaneously resolving acute epidural hematoma 12 hours after admission to the emergency room. PMID:24489555

IRAS low resolution spectra of 26 symbiotic stars

NASA Technical Reports Server (NTRS)

Stencel, Robert E.; Brugel, Edward W.; Goodwill, Michael E.

1990-01-01

Data related to the spectral scans for 26 symbiotic stars are described which were extracted from the IRAS low resolution database. Data from the 8-15- and 15-23-micron bands are merged in a program that scales the longer wavelength and produces a weighted average of the spectral scans for each source. The survey shows that active dust producers can probably be isolated and some theories related to the presence of dust emission features are discussed in terms of source variability for measurements made with low resolution spectra.

Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.

PubMed

Yang, Weitao; Mori-Sánchez, Paula; Cohen, Aron J

2013-09-14

The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures in practical applications. However, approximate functionals are designed for physical systems with integer charges and spins, not in terms of the fractional variables. Here we develop a general framework for extending approximate density functionals and many-electron theory to fractional-charge and fractional-spin systems. Our development allows for the fractional extension of any approximate theory that is a functional of G(0), the one-electron Green's function of the non-interacting reference system. The extension to fractional charge and fractional spin systems is based on the ensemble average of the basic variable, G(0). We demonstrate the fractional extension for the following theories: (1) any explicit functional of the one-electron density, such as the local density approximation and generalized gradient approximations; (2) any explicit functional of the one-electron density matrix of the non-interacting reference system, such as the exact exchange functional (or Hartree-Fock theory) and hybrid functionals; (3) many-body perturbation theory; and (4) random-phase approximations. A general rule for such an extension has also been derived through scaling the orbitals and should be useful for functionals where the link to the Green's function is not obvious. The development thus enables the examination of approximate theories against known exact conditions on the fractional variables and the analysis of their failures in chemical and physical applications in terms of violations of exact conditions of the energy functionals. The present work should facilitate the calculation of chemical potentials and fundamental bandgaps with approximate functionals and many-electron theories through the energy derivatives with respect to the fractional charge. It should play an important role in developing accurate approximate density functionals and many-body theory.

In Situ Visualization of the Growth and Fluctuations of Nanoparticle Superlattice in Liquids

NASA Astrophysics Data System (ADS)

Ou, Zihao; Shen, Bonan; Chen, Qian

We use liquid phase transmission electron microscopy to image and understand the crystal growth front and interfacial fluctuation of a nanoparticle superlattice. With single particle resolution and hundreds of nanoscale building blocks in view, we are able to identify the interface between ordered lattice and disordered structure and visualize the kinetics of single building block attachment at the lattice growth front. The spatial interfacial fluctuation profiles support the capillary wave theory, from which we derive a surface stiffness value consistent with scaling analysis. Our experiments demonstrate the potential of extending model study on collective systems to nanoscale with single particle resolution and testing fundamental theories of condensed matter at a length scale linking atoms and micron-sized colloids.

High-resolution nuclear magnetic resonance of superfluid 3B

NASA Astrophysics Data System (ADS)

Kycia, J. B.; Haard, T. M.; Rand, M. R.; Hensley, H. H.; Moores, G. F.; Lee, Y.; Hamot, P. J.; Sprague, D. T.; Halperin, W. P.; Thuneberg, E. V.

1994-02-01

High-resolution nuclear magnetic resonance measurements of bulk superfluid 3B have been performed at temperatures above 0.5 mK and at pressures from 0.3 to 21.7 bars. We have found that the resonance frequency is shifted from the Larmor frequency of the normal fluid. According to the theory of Greaves the shift at the superfluid transition determines a specific combination, β345, of the 5 fourth-order coefficients of the order parameter invariants used in the Ginzburg-Landau description of superfluid 3He. We found that β345 approaches the weak coupling limit at low pressure, and decreases at higher pressures qualitatively consistent with the theory of Sauls and Serene but in disagreement with the results of Tang et al.

Density-functional theory for internal magnetic fields

NASA Astrophysics Data System (ADS)

Tellgren, Erik I.

2018-01-01

A density-functional theory is developed based on the Maxwell-Schrödinger equation with an internal magnetic field in addition to the external electromagnetic potentials. The basic variables of this theory are the electron density and the total magnetic field, which can equivalently be represented as a physical current density. Hence, the theory can be regarded as a physical current density-functional theory and an alternative to the paramagnetic current density-functional theory due to Vignale and Rasolt. The energy functional has strong enough convexity properties to allow a formulation that generalizes Lieb's convex analysis formulation of standard density-functional theory. Several variational principles as well as a Hohenberg-Kohn-like mapping between potentials and ground-state densities follow from the underlying convex structure. Moreover, the energy functional can be regarded as the result of a standard approximation technique (Moreau-Yosida regularization) applied to the conventional Schrödinger ground-state energy, which imposes limits on the maximum curvature of the energy (with respect to the magnetic field) and enables construction of a (Fréchet) differentiable universal density functional.

Ecology and space: A case study in mapping harmful invasive species

USGS Publications Warehouse

David T. Barnett,; Jarnevich, Catherine S.; Chong, Geneva W.; Stohlgren, Thomas J.; Sunil Kumar,; Holcombe, Tracy R.; Brunn, Stanley D.; Dodge, Martin

2017-01-01

The establishment and invasion of non-native plant species have the ability to alter the composition of native species and functioning of ecological systems with financial costs resulting from mitigation and loss of ecological services. Spatially documenting invasions has applications for management and theory, but the utility of maps is challenged by availability and uncertainty of data, and the reliability of extrapolating mapped data in time and space. The extent and resolution of projections also impact the ability to inform invasive species science and management. Early invasive species maps were coarse-grained representations that underscored the phenomena, but had limited capacity to direct management aside from development of watch lists for priorities for prevention and containment. Integrating mapped data sets with fine-resolution environmental variables in the context of species-distribution models allows a description of species-environment relationships and an understanding of how, why, and where invasions may occur. As with maps, the extent and resolution of models impact the resulting insight. Models of cheatgrass (Bromus tectorum) across a variety of spatial scales and grain result in divergent species-environment relationships. New data can improve models and efficiently direct further inventories. Mapping can target areas of greater model uncertainty or the bounds of modeled distribution to efficiently refine models and maps. This iterative process results in dynamic, living maps capable of describing the ongoing process of species invasions.

Characterizing the impact of model error in hydrologic time series recovery inverse problems

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

Hansen, Scott K.; He, Jiachuan; Vesselinov, Velimir V.

Hydrologic models are commonly over-smoothed relative to reality, owing to computational limitations and to the difficulty of obtaining accurate high-resolution information. When used in an inversion context, such models may introduce systematic biases which cannot be encapsulated by an unbiased “observation noise” term of the type assumed by standard regularization theory and typical Bayesian formulations. Despite its importance, model error is difficult to encapsulate systematically and is often neglected. In this paper, model error is considered for an important class of inverse problems that includes interpretation of hydraulic transients and contaminant source history inference: reconstruction of a time series thatmore » has been convolved against a transfer function (i.e., impulse response) that is only approximately known. Using established harmonic theory along with two results established here regarding triangular Toeplitz matrices, upper and lower error bounds are derived for the effect of systematic model error on time series recovery for both well-determined and over-determined inverse problems. It is seen that use of additional measurement locations does not improve expected performance in the face of model error. A Monte Carlo study of a realistic hydraulic reconstruction problem is presented, and the lower error bound is seen informative about expected behavior. Finally, a possible diagnostic criterion for blind transfer function characterization is also uncovered.« less

Experimental and theoretical distribution of electron density and thermopolimerization in crystals of Ph3Sb(O2CCH=CH2)2 complex

NASA Astrophysics Data System (ADS)

Fukin, Georgy K.; Samsonov, Maxim A.; Arapova, Alla V.; Mazur, Anton S.; Artamonova, Tatiana O.; Khodorkovskiy, Mikhail A.; Vasilyev, Aleksander V.

2017-10-01

In this paper we present the results of a high-resolution single crystal X-ray diffraction experiment of a triphenylantimony diacrylate (Ph3Sb(O2CCH=CH2)2 (1)) and a subsequent charge density study based on a topological analysis according to quantum theory of atoms in molecules (QTAIM) together with density functional theory (DFT) calculation of isolated molecule. The QTAIM was used to investigate nature of the chemical bonds and molecular graph of Ph3Sb(O2CCH=CH2)2 complex. The molecular graph shows that only in one acrylate group there is an evidence of bonding between antimony and carbonyl oxygen atom in terms of the presence of a bond path. Thus the molecular graph for this class of compounds does not provide a definitive picture of the chemical bonding and should be complemented with other descriptors, such as and a source function (SF), noncovalent interaction (NCI) index and delocalization index (DI). Moreover the realization of π…π interactions between double bonds of acrylate groups in adjacent molecules allowed us to carry out a thermopolimerization reaction in crystals of Ph3Sb(O2CCH=CH2)2 complex and to determine a probable structure of polymer by solid state CP/MAS 13C NMR.

Characterizing the impact of model error in hydrologic time series recovery inverse problems

DOE PAGES

Hansen, Scott K.; He, Jiachuan; Vesselinov, Velimir V.

2017-10-28

Hydrologic models are commonly over-smoothed relative to reality, owing to computational limitations and to the difficulty of obtaining accurate high-resolution information. When used in an inversion context, such models may introduce systematic biases which cannot be encapsulated by an unbiased “observation noise” term of the type assumed by standard regularization theory and typical Bayesian formulations. Despite its importance, model error is difficult to encapsulate systematically and is often neglected. In this paper, model error is considered for an important class of inverse problems that includes interpretation of hydraulic transients and contaminant source history inference: reconstruction of a time series thatmore » has been convolved against a transfer function (i.e., impulse response) that is only approximately known. Using established harmonic theory along with two results established here regarding triangular Toeplitz matrices, upper and lower error bounds are derived for the effect of systematic model error on time series recovery for both well-determined and over-determined inverse problems. It is seen that use of additional measurement locations does not improve expected performance in the face of model error. A Monte Carlo study of a realistic hydraulic reconstruction problem is presented, and the lower error bound is seen informative about expected behavior. Finally, a possible diagnostic criterion for blind transfer function characterization is also uncovered.« less

Photon theory hypothesis about photon tunneling microscope's subwavelength resolution

NASA Astrophysics Data System (ADS)

Zhu, Yanbin; Ma, Junfu

1995-09-01

The foundation for the invention of the photon scanning tunneling microscope (PSTM) are the near field scanning optical microscope, the optical fiber technique, the total internal reflection, high sensitive opto-electronic detecting technique and computer technique etc. Recent research results show the subwavelength resolution of 1 - 3 nm is obtained. How to explain the PSTM has got such high subwavelength resolution? What value is the PSTM's limiting of subwavelength resolution? For resolving these problems this paper presented a photon theory hypothesis about PSTM that is based on the following two basic laws: (1) Photon is not only a carrier bringing energy and optical information, but also is a particle occupied fixed space size. (2) When a photon happened reflection, refraction, scattering, etc., only changed its energy and optical information carried, its particle size doesn't change. g (DOT) pphoton equals constant. Using these two basic laws to PSTM, the `evanescent field' is practically a weak photon distribution field and the detecting fiber tip diameter is practically a `gate' which size controlled the photon numbers into fiber tip. Passing through some calculation and inference, the following three conclusions can be given: (1) Under the PSTM's detection system sensitivity is high enough, the diameter D of detecting fiber tip and the near field detecting distance Z are the two most important factors to decide the subwavelength resolution of PSTM. (2) The limiting of PSTM's resolution will be given upon the conditions of D equals pphoton and Z equals pphoton, where pphoton is one photon size. (2) The final resolution limit R of PSTM will be lim R equals pphoton, D yields pphoton, Z yields pphoton.

Interrogating Surface Functional Group Heterogeneity of Activated Thermoplastics Using Super-Resolution Fluorescence Microscopy.

PubMed

ONeil, Colleen E; Jackson, Joshua M; Shim, Sang-Hee; Soper, Steven A

2016-04-05

We present a novel approach for characterizing surfaces utilizing super-resolution fluorescence microscopy with subdiffraction limit spatial resolution. Thermoplastic surfaces were activated by UV/O3 or O2 plasma treatment under various conditions to generate pendant surface-confined carboxylic acids (-COOH). These surface functional groups were then labeled with a photoswitchable dye and interrogated using single-molecule, localization-based, super-resolution fluorescence microscopy to elucidate the surface heterogeneity of these functional groups across the activated surface. Data indicated nonuniform distributions of these functional groups for both COC and PMMA thermoplastics with the degree of heterogeneity being dose dependent. In addition, COC demonstrated relative higher surface density of functional groups compared to PMMA for both UV/O3 and O2 plasma treatment. The spatial distribution of -COOH groups secured from super-resolution imaging were used to simulate nonuniform patterns of electroosmotic flow in thermoplastic nanochannels. Simulations were compared to single-particle tracking of fluorescent nanoparticles within thermoplastic nanoslits to demonstrate the effects of surface functional group heterogeneity on the electrokinetic transport process.

The Importance of Practice in the Development of Statistics.

DTIC Science & Technology

1983-01-01

RESOLUTION TEST CHART NATIONAL BUREAU OIF STANDARDS 1963 -A NRC Technical Summary Report #2471 C THE IMORTANCE OF PRACTICE IN to THE DEVELOPMENT OF STATISTICS...component analysis, bioassay, limits for a ratio, quality control, sampling inspection, non-parametric tests , transformation theory, ARIMA time series...models, sequential tests , cumulative sum charts, data analysis plotting techniques, and a resolution of the Bayes - frequentist controversy. It appears

High-Resolution Functional Mapping of the Venezuelan Equine Encephalitis Virus Genome by Insertional Mutagenesis and Massively Parallel Sequencing

DTIC Science & Technology

2010-10-14

High-Resolution Functional Mapping of the Venezuelan Equine Encephalitis Virus Genome by Insertional Mutagenesis and Massively Parallel Sequencing...Venezuelan equine encephalitis virus (VEEV) genome. We initially used a capillary electrophoresis method to gain insight into the role of the VEEV...Smith JM, Schmaljohn CS (2010) High-Resolution Functional Mapping of the Venezuelan Equine Encephalitis Virus Genome by Insertional Mutagenesis and

Probing the self-assembled nanostructures of functional polymers with synchrotron grazing incidence X-ray scattering.

PubMed

Ree, Moonhor

2014-05-01

For advanced functional polymers such as biopolymers, biomimic polymers, brush polymers, star polymers, dendritic polymers, and block copolymers, information about their surface structures, morphologies, and atomic structures is essential for understanding their properties and investigating their potential applications. Grazing incidence X-ray scattering (GIXS) is established for the last 15 years as the most powerful, versatile, and nondestructive tool for determining these structural details when performed with the aid of an advanced third-generation synchrotron radiation source with high flux, high energy resolution, energy tunability, and small beam size. One particular merit of this technique is that GIXS data can be obtained facilely for material specimens of any size, type, or shape. However, GIXS data analysis requires an understanding of GIXS theory and of refraction and reflection effects, and for any given material specimen, the best methods for extracting the form factor and the structure factor from the data need to be established. GIXS theory is reviewed here from the perspective of practical GIXS measurements and quantitative data analysis. In addition, schemes are discussed for the detailed analysis of GIXS data for the various self-assembled nanostructures of functional homopolymers, brush, star, and dendritic polymers, and block copolymers. Moreover, enhancements to the GIXS technique are discussed that can significantly improve its structure analysis by using the new synchrotron radiation sources such as third-generation X-ray sources with picosecond pulses and partial coherence and fourth-generation X-ray laser sources with femtosecond pulses and full coherence. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride

DOE PAGES

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; ...

2017-01-01

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

X-ray Constrained Extremely Localized Molecular Orbitals: Theory and Critical Assessment of the New Technique.

PubMed

Genoni, Alessandro

2013-07-09

Following the X-ray constrained wave function approach proposed by Jayatilaka, we have devised a new technique that allows to extract molecular orbitals strictly localized on small molecular fragments from sets of experimental X-ray structure factors amplitudes. Since the novel strategy enables to obtain electron distributions that have quantum mechanical features and that can be easily interpreted in terms of traditional chemical concepts, the method can be also considered as a new useful tool for the determination and the analysis of charge densities from high-resolution X-ray experiments. In this paper, we describe in detail the theory of the new technique, which, in comparison to our preliminary work, has been improved both treating the effects of isotropic secondary extinctions and introducing a new protocol to halt the fitting procedure against the experimental X-ray scattering data. The performances of the novel strategy have been studied both in function of the basis-sets flexibility and in function of the quality of the considered crystallographic data. The tests performed on four different systems (α-glycine, l-cysteine, (aminomethyl)phosphonic acid and N-(trifluoromethyl)formamide) have shown that the achievement of good statistical agreements with the experimental measures mainly depends on the quality of the crystal structures (i.e., geometry positions and thermal parameters) used in the X-ray constrained calculations. Finally, given the reliable transferability of the obtained Extremely Localized Molecular Orbitals (ELMOs), we envisage to exploit the novel approach to construct new ELMOs databases suited to the development of linear-scaling methods for the refinement of macromolecular crystal structures.

Executive functions and theory of mind as predictors of social adjustment in childhood traumatic brain injury.

PubMed

Robinson, Kristen E; Fountain-Zaragoza, Stephanie; Dennis, Maureen; Taylor, H Gerry; Bigler, Erin D; Rubin, Kenneth; Vannatta, Kathryn; Gerhardt, Cynthia A; Stancin, Terry; Yeates, Keith Owen

2014-11-15

This study examined whether executive function and theory of mind mediate the effects of pediatric traumatic brain injury (TBI) on social adjustment, relative to children with orthopedic injury (OI). Participants included 19 children with severe TBI, 41 children with complicated mild/moderate TBI, and 57 children with OI. They completed measures of executive function, as well as cognitive, affective, and conative theory of mind. Parents provided ratings of children's social adjustment. Children with severe TBI performed more poorly than children with OI on executive function and theory of mind tasks and were rated by parents as having more behavioral symptoms and worse communication and social skills. Executive function and theory of mind were positively correlated with social skills and communication skills, and negatively correlated with behavioral symptoms. In multiple mediator models, theory of mind and executive function were not significant direct predictors of any measure of social adjustment, but mediated the association between injury and adjustment for children with severe TBI. Theory of mind was a significant independent mediator when predicting social skills, but executive function was not. TBI in children, particularly severe injury, is associated with poor social adjustment. The impact of TBI on children's social adjustment is likely mediated by its effects on executive function and theory of mind.

Executive Functions and Theory of Mind as Predictors of Social Adjustment in Childhood Traumatic Brain Injury

PubMed Central

Fountain-Zaragoza, Stephanie; Dennis, Maureen; Taylor, H. Gerry; Bigler, Erin D.; Rubin, Kenneth; Vannatta, Kathryn; Gerhardt, Cynthia A.; Stancin, Terry; Yeates, Keith Owen

2014-01-01

Abstract This study examined whether executive function and theory of mind mediate the effects of pediatric traumatic brain injury (TBI) on social adjustment, relative to children with orthopedic injury (OI). Participants included 19 children with severe TBI, 41 children with complicated mild/moderate TBI, and 57 children with OI. They completed measures of executive function, as well as cognitive, affective, and conative theory of mind. Parents provided ratings of children's social adjustment. Children with severe TBI performed more poorly than children with OI on executive function and theory of mind tasks and were rated by parents as having more behavioral symptoms and worse communication and social skills. Executive function and theory of mind were positively correlated with social skills and communication skills, and negatively correlated with behavioral symptoms. In multiple mediator models, theory of mind and executive function were not significant direct predictors of any measure of social adjustment, but mediated the association between injury and adjustment for children with severe TBI. Theory of mind was a significant independent mediator when predicting social skills, but executive function was not. TBI in children, particularly severe injury, is associated with poor social adjustment. The impact of TBI on children's social adjustment is likely mediated by its effects on executive function and theory of mind. PMID:25003478

The Higgs field and the resolution of the Cosmological Constant Paradox in the Weyl-geometrical Universe

NASA Astrophysics Data System (ADS)

De Martini, Francesco

2017-10-01

The nature of the scalar field responsible for the cosmological inflation is found to be rooted in the most fundamental concept of Weyl's differential geometry: the parallel displacement of vectors in curved space-time. Within this novel geometrical scenario, the standard electroweak theory of leptons based on the SU(2)L⊗U(1)Y as well as on the conformal groups of space-time Weyl's transformations is analysed within the framework of a general-relativistic, conformally covariant scalar-tensor theory that includes the electromagnetic and the Yang-Mills fields. A Higgs mechanism within a spontaneous symmetry breaking process is identified and this offers formal connections between some relevant properties of the elementary particles and the dark energy content of the Universe. An `effective cosmological potential': Veff is expressed in terms of the dark energy potential: via the `mass reduction parameter': , a general property of the Universe. The mass of the Higgs boson, which is considered a `free parameter' by the standard electroweak theory, by our theory is found to be proportional to the mass which accounts for the measured cosmological constant, i.e. the measured content of vacuum-energy in the Universe. The non-integrable application of Weyl's geometry leads to a Proca equation accounting for the dynamics of a φρ-particle, a vector-meson proposed as an an optimum candidate for dark matter. On the basis of previous cosmic microwave background results our theory leads, in the condition of cosmological `critical density', to the assessment of the average energy content of the φρ-excitation. The peculiar mathematical structure of Veff offers a clue towards a very general resolution of a most intriguing puzzle of modern quantum field theory, the `Cosmological Constant Paradox' (here referred to as the `Λ-Paradox'). Indeed, our `universal' theory offers a resolution of the Λ-Paradox for all exponential inflationary potentials: VΛ(T,φ)∝e-nφ, and for all linear superpositions of these potentials, where n belongs to the mathematical set of the `real numbers'. An explicit solution of the Λ-Paradox is reported for n=2. The resolution of the Λ-Paradox cannot be achieved in the context of Riemann's differential geometry. This article is part of the themed issue `Second quantum revolution: foundational questions'.

Three-Dimensional Super-Resolution: Theory, Modeling, and Field Tests Results

NASA Technical Reports Server (NTRS)

Bulyshev, Alexander; Amzajerdian, Farzin; Roback, Vincent E.; Hines, Glenn; Pierrottet, Diego; Reisse, Robert

2014-01-01

Many flash lidar applications continue to demand higher three-dimensional image resolution beyond the current state-of-the-art technology of the detector arrays and their associated readout circuits. Even with the available number of focal plane pixels, the required number of photons for illuminating all the pixels may impose impractical requirements on the laser pulse energy or the receiver aperture size. Therefore, image resolution enhancement by means of a super-resolution algorithm in near real time presents a very attractive solution for a wide range of flash lidar applications. This paper describes a superresolution technique and illustrates its performance and merits for generating three-dimensional image frames at a video rate.

Content-oriented Approach to Organization of Theories and Its Utilization

NASA Astrophysics Data System (ADS)

Hayashi, Yusuke; Bourdeau, Jacqueline; Mizoguch, Riichiro

In spite of the fact that the relation between theory and practice is a foundation of scientific and technological development, the trend of increasing the gap between theory and practice accelerates in these years. The gap embraces a risk of distrust of science and technology. Ontological engineering as the content-oriented research is expected to contribute to the resolution of the gap. This paper presents the feasibility of organization of theoretical knowledge on ontological engineering and new-generation intelligent systems based on it through an application of ontological engineering in the area of learning/instruction support. This area also has the problem of the gap between theory and practice, and its resolution is strongly required. So far we proposed OMNIBUS ontology, which is a comprehensive ontology that covers different learning/instructional theories and paradigms, and SMARTIES, which is a theory-aware and standard-compliant authoring system for making learning/instructional scenarios based on OMNIBUS ontology. We believe the theory-awareness and standard-compliance bridge the gap between theory and practice because it links theories to practical use of standard technologies and enables practitioners to easily enjoy theoretical support while using standard technologies in practice. The following goals are set in order to achieve it; computers (1) understand a variety of learning/instructional theories based on the organization of them, (2) utilize the understanding for helping authors' learning/instructional scenario making and (3) make such theoretically sound scenarios interoperable within the framework of standard technologies. This paper suggests an ontological engineering solution to the achievement of these three goals. Although the evaluation is far from complete in terms of practical use, we believe that the results of this study address high-level technical challenges from the viewpoint of the current state of the art in the research area of artificial intelligence not only in education but also in general, and therefore we hope that constitute a substantial contribution for organization of theoretical knowledge in many other areas.

Selection, integration, and conflict monitoring; assessing the nature and generality of prefrontal cognitive control mechanisms.

PubMed

Badre, David; Wagner, Anthony D

2004-02-05

Prefrontal cortex (PFC) supports flexible behavior by mediating cognitive control, though the elemental forms of control supported by PFC remain a central debate. Dorsolateral PFC (DLPFC) is thought to guide response selection under conditions of response conflict or, alternatively, may refresh recently active representations within working memory. Lateral frontopolar cortex (FPC) may also adjudicate response conflict, though others propose that FPC supports higher order control processes such as subgoaling and integration. Anterior cingulate cortex (ACC) is hypothesized to upregulate response selection by detecting response conflict; it remains unclear whether ACC functions generalize beyond monitoring response conflict. The present fMRI experiment directly tested these competing theories regarding the functional roles of DLPFC, FPC, and ACC. Results reveal dissociable control processes in PFC, with mid-DLPFC selectively mediating resolution of response conflict and FPC further mediating subgoaling/integration. ACC demonstrated a broad sensitivity to control demands, suggesting a generalized role in modulating cognitive control.

Fluid Registration of Diffusion Tensor Images Using Information Theory

PubMed Central

Chiang, Ming-Chang; Leow, Alex D.; Klunder, Andrea D.; Dutton, Rebecca A.; Barysheva, Marina; Rose, Stephen E.; McMahon, Katie L.; de Zubicaray, Greig I.; Toga, Arthur W.; Thompson, Paul M.

2008-01-01

We apply an information-theoretic cost metric, the symmetrized Kullback-Leibler (sKL) divergence, or J-divergence, to fluid registration of diffusion tensor images. The difference between diffusion tensors is quantified based on the sKL-divergence of their associated probability density functions (PDFs). Three-dimensional DTI data from 34 subjects were fluidly registered to an optimized target image. To allow large image deformations but preserve image topology, we regularized the flow with a large-deformation diffeomorphic mapping based on the kinematics of a Navier-Stokes fluid. A driving force was developed to minimize the J-divergence between the deforming source and target diffusion functions, while reorienting the flowing tensors to preserve fiber topography. In initial experiments, we showed that the sKL-divergence based on full diffusion PDFs is adaptable to higher-order diffusion models, such as high angular resolution diffusion imaging (HARDI). The sKL-divergence was sensitive to subtle differences between two diffusivity profiles, showing promise for nonlinear registration applications and multisubject statistical analysis of HARDI data. PMID:18390342

Can neutrino mass be deduced from beta particle spectrum?

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

Semkow, T.M.

1993-12-31

With 17-keV neutrino faith being uncertain, it is important to examine the effects of detector resolution and response on the detection limits of massive neutrino. The authors use Fermi theory and generate by Monte Carlo up to 5-10{sup 9} {beta}{sup {minus}} decay events from {sup 35}S. The {beta}{sup {minus}} spectra are then resolved by {chi}{sup 2} minimization. We show that given high statistics and accurate knowledge of the response function it should be possible to detect neutrino mass with a proportional detector, particularly with the gas-scintillation proportional detector, in addition to semiconductor, in addition to semiconductor detectors. This paper presentsmore » a design of double-chamber Xe gas-scintillation proportional detector in which the backscattering effects are suppressed. However, even the slight uncertainties in the response functions as well as {approximately} 10{sup {minus}3} relative energy nonlinearities in the {beta}{sup {minus}} spectrum may create an artificial effect of neutrino mass.« less

Optical, Fluorescence with quantum analysis of hydrazine (1, 3- Dinitro Phenyl) by DFT and Ab initio approach

NASA Astrophysics Data System (ADS)

Cecily Mary Glory, D.; Sambathkumar, K.; Madivanane, R.; Velmurugan, G.; Gayathri, R.; Nithiyanantham, S.; Venkatachalapathy, M.; Rajkamal, N.

2018-07-01

Experimental and computational study of molecular structure, vibrational and UV-spectral analysis of Hydrazine (1, 3- Dinitrophenyl) (HDP) derivatives. The crystal was grown by slow cooling method and the crystalline perfection of single crystals was evaluated by high resolution X-ray diffractometry (HRXRD) using a multicrystal X-ray diffractometer. Fluorescence, FT-IR and FT-Raman spectra of HDP crystal were recorded. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) followed by scaled quantum force field methodology (SQMFF). NMR studies have confirmed respectively the crystal structure and functional groups of the grown crystal. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) result complements the experimental findings. The calculated MESP, UV, HOMO-LUMO energies show that charge transfer done within the molecule. And various thermodynamic parameters are studied. Fukui determines the local reactive site of electrophilic, nucleophilic, descriptor.

Strain-Engineered Oxygen Vacancies in CaMnO3 Thin Films.

PubMed

Chandrasena, Ravini U; Yang, Weibing; Lei, Qingyu; Delgado-Jaime, Mario U; Wijesekara, Kanishka D; Golalikhani, Maryam; Davidson, Bruce A; Arenholz, Elke; Kobayashi, Keisuke; Kobata, Masaaki; de Groot, Frank M F; Aschauer, Ulrich; Spaldin, Nicola A; Xi, Xiaoxing; Gray, Alexander X

2017-02-08

We demonstrate a novel pathway to control and stabilize oxygen vacancies in complex transition-metal oxide thin films. Using atomic layer-by-layer pulsed laser deposition (PLD) from two separate targets, we synthesize high-quality single-crystalline CaMnO 3 films with systematically varying oxygen vacancy defect formation energies as controlled by coherent tensile strain. The systematic increase of the oxygen vacancy content in CaMnO 3 as a function of applied in-plane strain is observed and confirmed experimentally using high-resolution soft X-ray absorption spectroscopy (XAS) in conjunction with bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES). The relevant defect states in the densities of states are identified and the vacancy content in the films quantified using the combination of first-principles theory and core-hole multiplet calculations with holistic fitting. Our findings open up a promising avenue for designing and controlling new ionically active properties and functionalities of complex transition-metal oxides via strain-induced oxygen-vacancy formation and ordering.

Biomass-derived oxygenate reforming on Pt(111): A demonstration of surface science using D-glucose and its model surrogate glycolaldehyde

NASA Astrophysics Data System (ADS)

McManus, Jesse R.; Yu, Weiting; Salciccioli, Michael; Vlachos, Dionisios G.; Chen, Jingguang G.; Vohs, John M.

2012-12-01

Molecules derived from cellulosic biomass, such as glucose, represent an important renewable feedstock for the production of hydrogen and hydrocarbon-based fuels and chemicals. Development of efficient catalysts for their reformation into useful products is needed; however, this requires a detailed understanding of their adsorption and reaction on catalytically active transition metal surfaces. In this paper we demonstrate that the standard surface science techniques routinely used to characterize the reaction of small molecules on metals are also amenable for use in studying the adsorption and reaction of complex biomass-derivatives on single crystal metal surfaces. In particular, Temperature Programmed Desorption (TPD) and High Resolution Electron Energy Loss Spectroscopy (HREELS) combined with Density Functional Theory (DFT) calculations were used to elucidate the adsorption configuration of D-glucose and glycolaldehye on Pt(111). Both molecules were found to adsorb in an η1 aldehyde configuration partially validating the use of simple, functionally-equivalent model compounds for surface studies of cellulosic oxygenates.

Ezrin enhances line tension along transcellular tunnel edges via NMIIa driven actomyosin cable formation

NASA Astrophysics Data System (ADS)

Stefani, Caroline; Gonzalez-Rodriguez, David; Senju, Yosuke; Doye, Anne; Efimova, Nadia; Janel, Sébastien; Lipuma, Justine; Tsai, Meng Chen; Hamaoui, Daniel; Maddugoda, Madhavi P.; Cochet-Escartin, Olivier; Prévost, Coline; Lafont, Frank; Svitkina, Tatyana; Lappalainen, Pekka; Bassereau, Patricia; Lemichez, Emmanuel

2017-06-01

Transendothelial cell macroaperture (TEM) tunnels control endothelium barrier function and are triggered by several toxins from pathogenic bacteria that provoke vascular leakage. Cellular dewetting theory predicted that a line tension of uncharacterized origin works at TEM boundaries to limit their widening. Here, by conducting high-resolution microscopy approaches we unveil the presence of an actomyosin cable encircling TEMs. We develop a theoretical cellular dewetting framework to interpret TEM physical parameters that are quantitatively determined by laser ablation experiments. This establishes the critical role of ezrin and non-muscle myosin II (NMII) in the progressive implementation of line tension. Mechanistically, fluorescence-recovery-after-photobleaching experiments point for the upstream role of ezrin in stabilizing actin filaments at the edges of TEMs, thereby favouring their crosslinking by NMIIa. Collectively, our findings ascribe to ezrin and NMIIa a critical function of enhancing line tension at the cell boundary surrounding the TEMs by promoting the formation of an actomyosin ring.

Ezrin enhances line tension along transcellular tunnel edges via NMIIa driven actomyosin cable formation

PubMed Central

Stefani, Caroline; Gonzalez-Rodriguez, David; Senju, Yosuke; Doye, Anne; Efimova, Nadia; Janel, Sébastien; Lipuma, Justine; Tsai, Meng Chen; Hamaoui, Daniel; Maddugoda, Madhavi P.; Cochet-Escartin, Olivier; Prévost, Coline; Lafont, Frank; Svitkina, Tatyana; Lappalainen, Pekka; Bassereau, Patricia; Lemichez, Emmanuel

2017-01-01

Transendothelial cell macroaperture (TEM) tunnels control endothelium barrier function and are triggered by several toxins from pathogenic bacteria that provoke vascular leakage. Cellular dewetting theory predicted that a line tension of uncharacterized origin works at TEM boundaries to limit their widening. Here, by conducting high-resolution microscopy approaches we unveil the presence of an actomyosin cable encircling TEMs. We develop a theoretical cellular dewetting framework to interpret TEM physical parameters that are quantitatively determined by laser ablation experiments. This establishes the critical role of ezrin and non-muscle myosin II (NMII) in the progressive implementation of line tension. Mechanistically, fluorescence-recovery-after-photobleaching experiments point for the upstream role of ezrin in stabilizing actin filaments at the edges of TEMs, thereby favouring their crosslinking by NMIIa. Collectively, our findings ascribe to ezrin and NMIIa a critical function of enhancing line tension at the cell boundary surrounding the TEMs by promoting the formation of an actomyosin ring. PMID:28643776

Ezrin enhances line tension along transcellular tunnel edges via NMIIa driven actomyosin cable formation.

PubMed

Stefani, Caroline; Gonzalez-Rodriguez, David; Senju, Yosuke; Doye, Anne; Efimova, Nadia; Janel, Sébastien; Lipuma, Justine; Tsai, Meng Chen; Hamaoui, Daniel; Maddugoda, Madhavi P; Cochet-Escartin, Olivier; Prévost, Coline; Lafont, Frank; Svitkina, Tatyana; Lappalainen, Pekka; Bassereau, Patricia; Lemichez, Emmanuel

2017-06-23

Transendothelial cell macroaperture (TEM) tunnels control endothelium barrier function and are triggered by several toxins from pathogenic bacteria that provoke vascular leakage. Cellular dewetting theory predicted that a line tension of uncharacterized origin works at TEM boundaries to limit their widening. Here, by conducting high-resolution microscopy approaches we unveil the presence of an actomyosin cable encircling TEMs. We develop a theoretical cellular dewetting framework to interpret TEM physical parameters that are quantitatively determined by laser ablation experiments. This establishes the critical role of ezrin and non-muscle myosin II (NMII) in the progressive implementation of line tension. Mechanistically, fluorescence-recovery-after-photobleaching experiments point for the upstream role of ezrin in stabilizing actin filaments at the edges of TEMs, thereby favouring their crosslinking by NMIIa. Collectively, our findings ascribe to ezrin and NMIIa a critical function of enhancing line tension at the cell boundary surrounding the TEMs by promoting the formation of an actomyosin ring.

Convergence of pontine and proprioceptive streams onto multimodal cerebellar granule cells

PubMed Central

Huang, Cheng-Chiu; Sugino, Ken; Shima, Yasuyuki; Guo, Caiying; Bai, Suxia; Mensh, Brett D; Nelson, Sacha B; Hantman, Adam W

2013-01-01

Cerebellar granule cells constitute the majority of neurons in the brain and are the primary conveyors of sensory and motor-related mossy fiber information to Purkinje cells. The functional capability of the cerebellum hinges on whether individual granule cells receive mossy fiber inputs from multiple precerebellar nuclei or are instead unimodal; this distinction is unresolved. Using cell-type-specific projection mapping with synaptic resolution, we observed the convergence of separate sensory (upper body proprioceptive) and basilar pontine pathways onto individual granule cells and mapped this convergence across cerebellar cortex. These findings inform the long-standing debate about the multimodality of mammalian granule cells and substantiate their associative capacity predicted in the Marr-Albus theory of cerebellar function. We also provide evidence that the convergent basilar pontine pathways carry corollary discharges from upper body motor cortical areas. Such merging of related corollary and sensory streams is a critical component of circuit models of predictive motor control. DOI: http://dx.doi.org/10.7554/eLife.00400.001 PMID:23467508

Measurement of inclusive jet and dijet cross sections in proton-proton collisions at 7 TeV centre-of-mass energy with the ATLAS detector

DOE PAGES

Aad, G.; Abbott, B.; Abdallah, J.; ...

2011-02-03

Jet cross sections have been measured for the first time in proton-proton collisions at a centre-of-mass energy of 7 TeV using the ATLAS detector. The measurement uses an integrated luminosity of 17 nb -1 recorded at the Large Hadron Collider. The anti-k t algorithm is used to identify jets, with two jet resolution parameters, R=0.4 and 0.6. The dominant uncertainty comes from the jet energy scale, which is determined to within 7% for central jets above 60 GeV transverse momentum. Inclusive single-jet differential cross sections are presented as functions of jet transverse momentum and rapidity. Dijet cross sections are presentedmore » as functions of dijet mass and the angular variable χ. The results are compared to expectations based on next-to-leading-order QCD, which agree with the data, providing a validation of the theory in a new kinematic regime.« less

Imaging System Model Crammed Into A 32K Microcomputer

NASA Astrophysics Data System (ADS)

Tyson, Robert K.

1986-12-01

An imaging system model, based upon linear systems theory, has been developed for a microcomputer with less than 32K of free random access memory (RAM). The model includes diffraction effects of the optics, aberrations in the optics, and atmospheric propagation transfer functions. Variables include pupil geometry, magnitude and character of the aberrations, and strength of atmospheric turbulence ("seeing"). Both coherent and incoherent image formation can be evaluated. The techniques employed for crowding the model into a very small computer will be discussed in detail. Simplifying assumptions for the diffraction and aberration phenomena will be shown along with practical considerations in modeling the optical system. Particular emphasis is placed on avoiding inaccuracies in modeling the pupil and the associated optical transfer function knowing limits on spatial frequency content and resolution. Memory and runtime constraints are analyzed stressing the efficient use of assembly language Fourier transform routines, disk input/output, and graphic displays. The compromises between computer time, limited RAM, and scientific accuracy will be given with techniques for balancing these parameters for individual needs.

A constrained registration problem based on Ciarlet-Geymonat stored energy

NASA Astrophysics Data System (ADS)

Derfoul, Ratiba; Le Guyader, Carole

2014-03-01

In this paper, we address the issue of designing a theoretically well-motivated registration model capable of handling large deformations and including geometrical constraints, namely landmark points to be matched, in a variational framework. The theory of linear elasticity being unsuitable in this case, since assuming small strains and the validity of Hooke's law, the introduced functional is based on nonlinear elasticity principles. More precisely, the shapes to be matched are viewed as Ciarlet-Geymonat materials. We demonstrate the existence of minimizers of the related functional minimization problem and prove a convergence result when the number of geometric constraints increases. We then describe and analyze a numerical method of resolution based on the introduction of an associated decoupled problem under inequality constraint in which an auxiliary variable simulates the Jacobian matrix of the deformation field. A theoretical result of 􀀀-convergence is established. We then provide preliminary 2D results of the proposed matching model for the registration of mouse brain gene expression data to a neuroanatomical mouse atlas.

Quantitative Understanding of SHAPE Mechanism from RNA Structure and Dynamics Analysis.

PubMed

Hurst, Travis; Xu, Xiaojun; Zhao, Peinan; Chen, Shi-Jie

2018-05-10

The selective 2'-hydroxyl acylation analyzed by primer extension (SHAPE) method probes RNA local structural and dynamic information at single nucleotide resolution. To gain quantitative insights into the relationship between nucleotide flexibility, RNA 3D structure, and SHAPE reactivity, we develop a 3D Structure-SHAPE Relationship model (3DSSR) to rebuild SHAPE profiles from 3D structures. The model starts from RNA structures and combines nucleotide interaction strength and conformational propensity, ligand (SHAPE reagent) accessibility, and base-pairing pattern through a composite function to quantify the correlation between SHAPE reactivity and nucleotide conformational stability. The 3DSSR model shows the relationship between SHAPE reactivity and RNA structure and energetics. Comparisons between the 3DSSR-predicted SHAPE profile and the experimental SHAPE data show correlation, suggesting that the extracted analytical function may have captured the key factors that determine the SHAPE reactivity profile. Furthermore, the theory offers an effective method to sieve RNA 3D models and exclude models that are incompatible with experimental SHAPE data.

Nuclear spin circular dichroism.

PubMed

Vaara, Juha; Rizzo, Antonio; Kauczor, Joanna; Norman, Patrick; Coriani, Sonia

2014-04-07

Recent years have witnessed a growing interest in magneto-optic spectroscopy techniques that use nuclear magnetization as the source of the magnetic field. Here we present a formulation of magnetic circular dichroism (CD) due to magnetically polarized nuclei, nuclear spin-induced CD (NSCD), in molecules. The NSCD ellipticity and nuclear spin-induced optical rotation (NSOR) angle correspond to the real and imaginary parts, respectively, of (complex) quadratic response functions involving the dynamic second-order interaction of the electron system with the linearly polarized light beam, as well as the static magnetic hyperfine interaction. Using the complex polarization propagator framework, NSCD and NSOR signals are obtained at frequencies in the vicinity of optical excitations. Hartree-Fock and density-functional theory calculations on relatively small model systems, ethene, benzene, and 1,4-benzoquinone, demonstrate the feasibility of the method for obtaining relatively strong nuclear spin-induced ellipticity and optical rotation signals. Comparison of the proton and carbon-13 signals of ethanol reveals that these resonant phenomena facilitate chemical resolution between non-equivalent nuclei in magneto-optic spectra.

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory.

PubMed

Giesbertz, K J H

2015-08-07

A theorem for the invertibility of arbitrary response functions is presented under the following conditions: the time dependence of the potentials should be Laplace transformable and the initial state should be a ground state, though it might be degenerate. This theorem provides a rigorous foundation for all density-functional-like theories in the time-dependent linear response regime. Especially for time-dependent one-body reduced density matrix (1RDM) functional theory, this is an important step forward, since a solid foundation has currently been lacking. The theorem is equally valid for static response functions in the non-degenerate case, so can be used to characterize the uniqueness of the potential in the ground state version of the corresponding density-functional-like theory. Such a classification of the uniqueness of the non-local potential in ground state 1RDM functional theory has been lacking for decades. With the aid of presented invertibility theorem presented here, a complete classification of the non-uniqueness of the non-local potential in 1RDM functional theory can be given for the first time.

Explicitly-correlated Gaussian geminals in electronic structure calculations

NASA Astrophysics Data System (ADS)

Szalewicz, Krzysztof; Jeziorski, Bogumił

2010-11-01

Explicitly correlated functions have been used since 1929, but initially only for two-electron systems. In 1960, Boys and Singer showed that if the correlating factor is of Gaussian form, many-electron integrals can be computed for general molecules. The capability of explicitly correlated Gaussian (ECG) functions to accurately describe many-electron atoms and molecules was demonstrated only in the early 1980s when Monkhorst, Zabolitzky and the present authors cast the many-body perturbation theory (MBPT) and coupled cluster (CC) equations as a system of integro-differential equations and developed techniques of solving these equations with two-electron ECG functions (Gaussian-type geminals, GTG). This work brought a new accuracy standard to MBPT/CC calculations. In 1985, Kutzelnigg suggested that the linear r 12 correlating factor can also be employed if n-electron integrals, n > 2, are factorised with the resolution of identity. Later, this factor was replaced by more general functions f (r 12), most often by ? , usually represented as linear combinations of Gaussian functions which makes the resulting approach (called F12) a special case of the original GTG expansion. The current state-of-art is that, for few-electron molecules, ECGs provide more accurate results than any other basis available, but for larger systems the F12 approach is the method of choice, giving significant improvements over orbital calculations.

Subjective Cognitive Complaints and Objective Cognitive Function in Aging: A Systematic Review and Meta-Analysis of Recent Cross-Sectional Findings.

PubMed

Burmester, Bridget; Leathem, Janet; Merrick, Paul

2016-12-01

Research investigating how subjective cognitive complaints (SCCs) might reliably indicate impairments in objective cognitive functioning has produced highly varied findings, and despite attempts to synthesise this literature (e.g., Jonker et al. International Journal of Geriatric Psychiatry, 15, 983-991, 2000; Reid and MacLullich Dementia and Geriatric Cognitive Disorders, 22(5-6), 471-485, 2006; Crumley et al. Psychology and Aging, 29(2), 250-263, 2014), recent work continues to offer little resolution. This review provides both quantitative and qualitative synthesis of research conducted since the last comprehensive review in 2006, with the aim of identifying reasons for these discrepancies that might provide fruitful avenues for future exploration. Meta-analysis found a small but significant association between SCCs and objective cognitive function, although it was limited by large heterogeneity between studies and evidence of potential publication bias. Often, assessments of SCCs and objective cognitive function were brief or not formally validated. However, studies that employed more comprehensive SCC measures tended to find that SCCs were associated independently with both objective cognitive function and depressive symptoms. Further explicit investigation of how assessment measures relate to reports of SCCs, and the validity of the proposed 'compensation theory' of SCC aetiology, is recommended.

Mean-deviation analysis in the theory of choice.

PubMed

Grechuk, Bogdan; Molyboha, Anton; Zabarankin, Michael

2012-08-01

Mean-deviation analysis, along with the existing theories of coherent risk measures and dual utility, is examined in the context of the theory of choice under uncertainty, which studies rational preference relations for random outcomes based on different sets of axioms such as transitivity, monotonicity, continuity, etc. An axiomatic foundation of the theory of coherent risk measures is obtained as a relaxation of the axioms of the dual utility theory, and a further relaxation of the axioms are shown to lead to the mean-deviation analysis. Paradoxes arising from the sets of axioms corresponding to these theories and their possible resolutions are discussed, and application of the mean-deviation analysis to optimal risk sharing and portfolio selection in the context of rational choice is considered. © 2012 Society for Risk Analysis.

What We Know About the Brain Structure-Function Relationship.

PubMed

Batista-García-Ramó, Karla; Fernández-Verdecia, Caridad Ivette

2018-04-18

How the human brain works is still a question, as is its implication with brain architecture: the non-trivial structure–function relationship. The main hypothesis is that the anatomic architecture conditions, but does not determine, the neural network dynamic. The functional connectivity cannot be explained only considering the anatomical substrate. This involves complex and controversial aspects of the neuroscience field and that the methods and methodologies to obtain structural and functional connectivity are not always rigorously applied. The goal of the present article is to discuss about the progress made to elucidate the structure–function relationship of the Central Nervous System, particularly at the brain level, based on results from human and animal studies. The current novel systems and neuroimaging techniques with high resolutive physio-structural capacity have brought about the development of an integral framework of different structural and morphometric tools such as image processing, computational modeling and graph theory. Different laboratories have contributed with in vivo, in vitro and computational/mathematical models to study the intrinsic neural activity patterns based on anatomical connections. We conclude that multi-modal techniques of neuroimaging are required such as an improvement on methodologies for obtaining structural and functional connectivity. Even though simulations of the intrinsic neural activity based on anatomical connectivity can reproduce much of the observed patterns of empirical functional connectivity, future models should be multifactorial to elucidate multi-scale relationships and to infer disorder mechanisms.

Time-Dependent Density Functional Theory for Open Systems and Its Applications.

PubMed

Chen, Shuguang; Kwok, YanHo; Chen, GuanHua

2018-02-20

Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent dynamics. Given the rapid development in ultrafast experiments with atomic resolution in recent years, time dependent simulation of open electronic systems will be useful to gain insight and understanding of such experiments. This Account will mainly focus on the practical aspects of the TDDFT-OS method, describing the numerical implementation and demonstrating the method with applications.

Neutron light output response and resolution functions in EJ-309 liquid scintillation detectors

DOE PAGES

Enqvist, Andreas; Lawrence, Christopher C.; Wieger, Brian M.; ...

2013-03-26

Here, the neutron light output response functions and detector resolution functions were measured at Ohio University's tandem Van de Graaff generator for three cylindrical EJ-309 liquid scintillator cells, having dimensions 12.7(circle divide)-by-12.7, 7.6-by-7.6, and 7.6-by-5.1 cm. A 7.44 MeV deuteron beam was used on an Al-27 target generating a continuous spectrum over the energy range from a few hundred keV to over 10 MeV. The light output response functions are determined using an exponential fit. Detector resolution functions are obtained for the 12.7-by-12.7 and 7.6-by-7.6 cm detectors. It is demonstrated that the dependence on detector size is important for themore » light output response functions, but not to the same extent for the resolution function, even when photomultiplier tubes, detector material, and other detector characteristics are carefully matched.« less

Executive functioning predicts reading, mathematics, and theory of mind during the elementary years.

PubMed

Cantin, Rachelle H; Gnaedinger, Emily K; Gallaway, Kristin C; Hesson-McInnis, Matthew S; Hund, Alycia M

2016-06-01

The goal of this study was to specify how executive functioning components predict reading, mathematics, and theory of mind performance during the elementary years. A sample of 93 7- to 10-year-old children completed measures of working memory, inhibition, flexibility, reading, mathematics, and theory of mind. Path analysis revealed that all three executive functioning components (working memory, inhibition, and flexibility) mediated age differences in reading comprehension, whereas age predicted mathematics and theory of mind directly. In addition, reading mediated the influence of executive functioning components on mathematics and theory of mind, except that flexibility also predicted mathematics directly. These findings provide important details about the development of executive functioning, reading, mathematics, and theory of mind during the elementary years. Copyright © 2016 Elsevier Inc. All rights reserved.

Uncovering the effective interval of resolution parameter across multiple community optimization measures

NASA Astrophysics Data System (ADS)

Li, Hui-Jia; Cheng, Qing; Mao, He-Jin; Wang, Huanian; Chen, Junhua

2017-03-01

The study of community structure is a primary focus of network analysis, which has attracted a large amount of attention. In this paper, we focus on two famous functions, i.e., the Hamiltonian function H and the modularity density measure D, and intend to uncover the effective thresholds of their corresponding resolution parameter γ without resolution limit problem. Two widely used example networks are employed, including the ring network of lumps as well as the ad hoc network. In these two networks, we use discrete convex analysis to study the interval of resolution parameter of H and D that will not cause the misidentification. By comparison, we find that in both examples, for Hamiltonian function H, the larger the value of resolution parameter γ, the less resolution limit the network suffers; while for modularity density D, the less resolution limit the network suffers when we decrease the value of γ. Our framework is mathematically strict and efficient and can be applied in a lot of scientific fields.

Multiconfiguration pair-density functional theory: barrier heights and main group and transition metal energetics.

PubMed

Carlson, Rebecca K; Li Manni, Giovanni; Sonnenberger, Andrew L; Truhlar, Donald G; Gagliardi, Laura

2015-01-13

Kohn-Sham density functional theory, resting on the representation of the electronic density and kinetic energy by a single Slater determinant, has revolutionized chemistry, but for open-shell systems, the Kohn-Sham Slater determinant has the wrong symmetry properties as compared to an accurate wave function. We have recently proposed a theory, called multiconfiguration pair-density functional theory (MC-PDFT), in which the electronic kinetic energy and classical Coulomb energy are calculated from a multiconfiguration wave function with the correct symmetry properties, and the rest of the energy is calculated from a density functional, called the on-top density functional, that depends on the density and the on-top pair density calculated from this wave function. We also proposed a simple way to approximate the on-top density functional by translation of Kohn-Sham exchange-correlation functionals. The method is much less expensive than other post-SCF methods for calculating the dynamical correlation energy starting with a multiconfiguration self-consistent-field wave function as the reference wave function, and initial tests of the theory were quite encouraging. Here, we provide a broader test of the theory by applying it to bond energies of main-group molecules and transition metal complexes, barrier heights and reaction energies for diverse chemical reactions, proton affinities, and the water dimerization energy. Averaged over 56 data points, the mean unsigned error is 3.2 kcal/mol for MC-PDFT, as compared to 6.9 kcal/mol for Kohn-Sham theory with a comparable density functional. MC-PDFT is more accurate on average than complete active space second-order perturbation theory (CASPT2) for main-group small-molecule bond energies, alkyl bond dissociation energies, transition-metal-ligand bond energies, proton affinities, and the water dimerization energy.

Image resolution enhancement via image restoration using neural network

NASA Astrophysics Data System (ADS)

Zhang, Shuangteng; Lu, Yihong

2011-04-01

Image super-resolution aims to obtain a high-quality image at a resolution that is higher than that of the original coarse one. This paper presents a new neural network-based method for image super-resolution. In this technique, the super-resolution is considered as an inverse problem. An observation model that closely follows the physical image acquisition process is established to solve the problem. Based on this model, a cost function is created and minimized by a Hopfield neural network to produce high-resolution images from the corresponding low-resolution ones. Not like some other single frame super-resolution techniques, this technique takes into consideration point spread function blurring as well as additive noise and therefore generates high-resolution images with more preserved or restored image details. Experimental results demonstrate that the high-resolution images obtained by this technique have a very high quality in terms of PSNR and visually look more pleasant.

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

Scaduto, DA; Hu, Y-H; Zhao, W

Purpose: Spatial resolution in digital breast tomosynthesis (DBT) is affected by inherent/binned detector resolution, oblique entry of x-rays, and focal spot size/motion; the limited angular range further limits spatial resolution in the depth-direction. While DBT is being widely adopted clinically, imaging performance metrics and quality control protocols have not been standardized. AAPM Task Group 245 on Tomosynthesis Quality Control has been formed to address this deficiency. Methods: Methods of measuring spatial resolution are evaluated using two prototype quality control phantoms for DBT. Spatial resolution in the detector plane is measured in projection and reconstruction domains using edge-spread function (ESF), point-spreadmore » function (PSF) and modulation transfer function (MTF). Spatial resolution in the depth-direction and effective slice thickness are measured in the reconstruction domain using slice sensitivity profile (SSP) and artifact spread function (ASF). An oversampled PSF in the depth-direction is measured using a 50 µm angulated tungsten wire, from which the MTF is computed. Object-dependent PSF is derived and compared with ASF. Sensitivity of these measurements to phantom positioning, imaging conditions and reconstruction algorithms is evaluated. Results are compared from systems of varying acquisition geometry (9–25 projections over 15–60°). Dependence of measurements on feature size is investigated. Results: Measurements of spatial resolution using PSF and LSF are shown to depend on feature size; depth-direction spatial resolution measurements are shown to similarly depend on feature size for ASF, though deconvolution with an object function removes feature size-dependence. A slanted wire may be used to measure oversampled PSFs, from which MTFs may be computed for both in-plane and depth-direction resolution. Conclusion: Spatial resolution measured using PSF is object-independent with sufficiently small object; MTF is object-independent. Depth-direction spatial resolution may be measured directly using MTF or indirectly using ASF or SSP as surrogate measurements. While MTF is object-independent, it is invalid for nonlinear reconstructions.« less

Disaggregation Of Passive Microwave Soil Moisture For Use In Watershed Hydrology Applications

NASA Astrophysics Data System (ADS)

Fang, Bin

In recent years the passive microwave remote sensing has been providing soil moisture products using instruments on board satellite/airborne platforms. Spatial resolution has been restricted by the diameter of antenna which is inversely proportional to resolution. As a result, typical products have a spatial resolution of tens of kilometers, which is not compatible for some hydrological research applications. For this reason, the dissertation explores three disaggregation algorithms that estimate L-band passive microwave soil moisture at the subpixel level by using high spatial resolution remote sensing products from other optical and radar instruments were proposed and implemented in this investigation. The first technique utilized a thermal inertia theory to establish a relationship between daily temperature change and average soil moisture modulated by the vegetation condition was developed by using NLDAS, AVHRR, SPOT and MODIS data were applied to disaggregate the 25 km AMSR-E soil moisture to 1 km in Oklahoma. The second algorithm was built on semi empirical physical models (NP89 and LP92) derived from numerical experiments between soil evaporation efficiency and soil moisture over the surface skin sensing depth (a few millimeters) by using simulated soil temperature derived from MODIS and NLDAS as well as AMSR-E soil moisture at 25 km to disaggregate the coarse resolution soil moisture to 1 km in Oklahoma. The third algorithm modeled the relationship between the change in co-polarized radar backscatter and the remotely sensed microwave change in soil moisture retrievals and assumed that change in soil moisture was a function of only the canopy opacity. The change detection algorithm was implemented using aircraft based the remote sensing data from PALS and UAVSAR that were collected in SMPAVEX12 in southern Manitoba, Canada. The PALS L-band h-polarization radiometer soil moisture retrievals were disaggregated by combining them with the PALS and UAVSAR L-band hh-polarization radar spatial resolutions of 1500 m and 5 m/800 m, respectively. All three algorithms were validated using ground measurements from network in situ stations or handheld hydra probes. The validation results demonstrate the practicability on coarse resolution passive microwave soil moisture products.

Creating Paths of Change: Managing Issues and Resolving Problems in Organizations. Second Edition.

ERIC Educational Resources Information Center

McWhinney, Will; Webber, James B.; Smith, Douglas, M.; Novokowsky, Bernie J.

Individuals, organizations, and communities constantly engage in change. A theory of change and how one can become a change agent are presented in this guidebook. The text is based on a theory of change and resolution that has been tested over a period of 20 years. It offers effective strategies of change and tools for implementing these changes,…

A Line in the Sand: Prospect Theory and Nash Arbitration in Resolving Territorial Disputes

DTIC Science & Technology

2012-12-01

small islands were difficult to access for centuries and they remain somewhat culturally and psychologically distant. The Kurils, despite their...with a normative view, stating, “political, social and psychological perspectives of territories and borders are more accurate than a simple geo...applicable, acceptable, and durable for territorial dispute resolution. Cross -sectional cases explore both the applicability (via prospect theory) and

One for All and All for One: Using Multiple Identification Theory Simulations to Build Cooperative Attitudes and Behaviors in a Middle Eastern Conflict Scenario

ERIC Educational Resources Information Center

Williams, Robert Howard; Williams, Alexander Jonathan

2010-01-01

The authors previously developed multiple identification theory (MIT) as a system of simulation game design intended to promote attitude change. The present study further tests MIT's effectiveness. The authors created a game (CULTURE & CREED) via MIT as a complex simulation of Middle Eastern conflict resolution, designed to change attitudes…

Geoid Recovery using Geophysical Inverse Theory Applied to Satellite to Satellite Tracking Data

NASA Technical Reports Server (NTRS)

Gaposchkin, E. M.; Frey, H. (Technical Monitor)

2000-01-01

This report describes a new method for determination of the geopotential. The analysis is aimed at the GRACE mission. This Satellite-to-Satellite Tracking (SST) mission is viewed as a mapping mission The result will be maps of the geoid. The elements of potential theory, celestial mechanics, and Geophysical Inverse Theory are integrated into a computation architecture, and the results of several simulations presented Centimeter accuracy geoids with 50 to 100 km resolution can be recovered with a 30 to 60 day mission.

Deontological foundations for medical ethics?

PubMed

Gillon, R

1985-05-04

Gillon outlines the principles of the deontological, or duty-based, group of moral theories in one of a series of British Medical Journal articles on the philosophical foundations of medical ethics. He differentiates between monistic theories, such as Immanuel Kant's, which rely on a single moral principle, and pluralistic theories, such as that of W.D. Ross, which rely on several principles that potentially could conflict. He summarizes the contributions of Kant and Ross to the development of deontological thought, then concludes his essay with brief paragraphs on other deontological approaches to the resolution of conflicting moral principles.

Divergence identities in curved space-time a resolution of the stress-energy problem

NASA Astrophysics Data System (ADS)

Yilmaz, Hüseyin

1989-03-01

It is noted that the joint use of two basic differential identities in curved space-time, namely, 1) the Einstein-Hilbert identity (1915), and 2) the identity of P. Freud (1939), permits a viable alternative to general relativity and a resolution of the "field stress-energy" problem of the gravitational theory. (A tribute to Eugene P. Wigner's 1957 presidential address to the APS)

Theory of a Quantum Scanning Microscope for Cold Atoms

NASA Astrophysics Data System (ADS)

Yang, D.; Laflamme, C.; Vasilyev, D. V.; Baranov, M. A.; Zoller, P.

2018-03-01

We propose and analyze a scanning microscope to monitor "live" the quantum dynamics of cold atoms in a cavity QED setup. The microscope measures the atomic density with subwavelength resolution via dispersive couplings to a cavity and homodyne detection within the framework of continuous measurement theory. We analyze two modes of operation. First, for a fixed focal point the microscope records the wave packet dynamics of atoms with time resolution set by the cavity lifetime. Second, a spatial scan of the microscope acts to map out the spatial density of stationary quantum states. Remarkably, in the latter case, for a good cavity limit, the microscope becomes an effective quantum nondemolition device, such that the spatial distribution of motional eigenstates can be measured backaction free in single scans, as an emergent quantum nondemolition measurement.

Singularity resolution in string theory and new quantum condensed matter phases

NASA Astrophysics Data System (ADS)

Fidkowski, Lukasz

2007-12-01

In the first part of this thesis (chapters 1 through 4) we study singularity resolution in string theory. We employ an array of techniques, including the AdS-CFT correspondence, exact solvability of low dimensional models, and supersymmetry. We are able to detect a signature of the black hole singularity by analytically continuing certain AdS-CFT correlators. Also in AdS-CFT, we are able to study a D-brane snapping transition on both sides of the correspondence. In the second part (chapters 5 through 7) we study topological phases in condensed matter systems. We investigate theoretical lattice models realizing such phases, use these to derive nontrivial mathematical physics results, and study an idealized quantum interferometer designed to detect such a phase in quantum Hall systems.

Theory of a Quantum Scanning Microscope for Cold Atoms.

PubMed

Yang, D; Laflamme, C; Vasilyev, D V; Baranov, M A; Zoller, P

2018-03-30

We propose and analyze a scanning microscope to monitor "live" the quantum dynamics of cold atoms in a cavity QED setup. The microscope measures the atomic density with subwavelength resolution via dispersive couplings to a cavity and homodyne detection within the framework of continuous measurement theory. We analyze two modes of operation. First, for a fixed focal point the microscope records the wave packet dynamics of atoms with time resolution set by the cavity lifetime. Second, a spatial scan of the microscope acts to map out the spatial density of stationary quantum states. Remarkably, in the latter case, for a good cavity limit, the microscope becomes an effective quantum nondemolition device, such that the spatial distribution of motional eigenstates can be measured backaction free in single scans, as an emergent quantum nondemolition measurement.

A theoretical and experimental benchmark study of core-excited states in nitrogen

NASA Astrophysics Data System (ADS)

Myhre, Rolf H.; Wolf, Thomas J. A.; Cheng, Lan; Nandi, Saikat; Coriani, Sonia; Gühr, Markus; Koch, Henrik

2018-02-01

The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different electronic structure methods for core excitations. We report high resolution experimental measurements performed at the SOLEIL synchrotron facility. These are compared with theoretical spectra calculated using coupled cluster theory and algebraic diagrammatic construction theory. The coupled cluster singles and doubles with perturbative triples model known as CC3 is shown to accurately reproduce the experimental excitation energies as well as the spacing of the vibrational transitions. The computational results are also shown to be systematically improved within the coupled cluster hierarchy, with the coupled cluster singles, doubles, triples, and quadruples method faithfully reproducing the experimental vibrational structure.

Nanoparticle-assisted STED, theory, and experimental demonstration (presentation video)

NASA Astrophysics Data System (ADS)

Sonnefraud, Yannick; Sivan, Yonatan; Sinclair, Hugo G.; Dunsby, Christopher W.; Neil, Mark A.; French, Paul M.; Maier, Stefan A.

2014-08-01

We show that metal nanoparticles can be used to improve the performance of super-resolution fluorescence nanoscopes based on stimulated-emission-depletion (STED). Compared with a standard STED nanoscope, we show theoretically a resolution improvement by more than an order of magnitude, or equivalently, depletion intensity reductions by more than 2 orders of magnitude and an even stronger photostabilization. Moreover, we present experimental evidence that an optimum resolution, limited by the sizes of the particles used, can be reached for the hybrid NPs for a power of the STED beam one order of magnitude smaller than for the bare cores.

Multiresponse imaging system design for improved resolution

NASA Technical Reports Server (NTRS)

Alter-Gartenberg, Rachel; Fales, Carl L.; Huck, Friedrich O.; Rahman, Zia-Ur; Reichenbach, Stephen E.

1991-01-01

Multiresponse imaging is a process that acquires A images, each with a different optical response, and reassembles them into a single image with an improved resolution that can approach 1/sq rt A times the photodetector-array sampling lattice. Our goals are to optimize the performance of this process in terms of the resolution and fidelity of the restored image and to assess the amount of information required to do so. The theoretical approach is based on the extension of both image restoration and rate-distortion theories from their traditional realm of signal processing to image processing which includes image gathering and display.

High Spatial Resolution MRI of Cystic Adventitial Disease of the Iliofemoral Vein Communicating with the Hip Joint

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

Michaelides, Michael, E-mail: mihalismihailidis@gmail.com; Papas, Stylianos, E-mail: vascular@drpapas.com; Pantziara, Maria, E-mail: mgpantziara@gmail.com

2013-05-14

Venous cystic adventitial disease (CAD) is an extremely rare entity, and so far less than 20 cases have been described in the literature. Herein, we describe the imaging findings of CAD of iliofemoral vein in a 51-year-old woman who presented with leg swelling with special emphasis on high spatial resolution MRI, which demonstrated communication of the cyst with the hip joint. To our knowledge, this is the first description of high spatial resolution MRI findings in venous CAD supporting a new theory about the pathogenesis of venous CAD.

A comparison of integral equations and density functional theory versus Monte Carlo for hard dumbbells near a hard wall

NASA Astrophysics Data System (ADS)

Henderson, Douglas; Quintana, Jacqueline; Sokołowski, Stefan

1995-03-01

A comparison of Percus-Yevick-Pynn-Lado model theory and a density functional (DF) theory of nonuniform fluids of nonspherical particles is performed. The DF used is a new generalization of Tarazona's theory. The conclusion is that DF theory provides a preferable route to describe the system under consideration. Its accuracy can be improved with better approximation for the direct correlation function (DCF) for bulk system.

A method of PSF generation for 3D brightfield deconvolution.

PubMed

Tadrous, P J

2010-02-01

This paper addresses the problem of 3D deconvolution of through focus widefield microscope datasets (Z-stacks). One of the most difficult stages in brightfield deconvolution is finding the point spread function. A theoretically calculated point spread function (called a 'synthetic PSF' in this paper) requires foreknowledge of many system parameters and still gives only approximate results. A point spread function measured from a sub-resolution bead suffers from low signal-to-noise ratio, compounded in the brightfield setting (by contrast to fluorescence) by absorptive, refractive and dispersal effects. This paper describes a method of point spread function estimation based on measurements of a Z-stack through a thin sample. This Z-stack is deconvolved by an idealized point spread function derived from the same Z-stack to yield a point spread function of high signal-to-noise ratio that is also inherently tailored to the imaging system. The theory is validated by a practical experiment comparing the non-blind 3D deconvolution of the yeast Saccharomyces cerevisiae with the point spread function generated using the method presented in this paper (called the 'extracted PSF') to a synthetic point spread function. Restoration of both high- and low-contrast brightfield structures is achieved with fewer artefacts using the extracted point spread function obtained with this method. Furthermore the deconvolution progresses further (more iterations are allowed before the error function reaches its nadir) with the extracted point spread function compared to the synthetic point spread function indicating that the extracted point spread function is a better fit to the brightfield deconvolution model than the synthetic point spread function.

Functional and Conflict Theories of Educational Stratification

ERIC Educational Resources Information Center

Collins, Randall

1971-01-01

Maintains that, of the two theories considered for accounting for the increased schooling required for employment, the technical-function theory (reflects demands for greater skills due to technological change) and the conflict theory (imposition of cultural standards for selection for jobs), the latter theory is more strongly supported. (RJ)

Application Of The Wigner-Ville Distribution To The Identification Of Machine Noise

NASA Astrophysics Data System (ADS)

Boashash, Boualem; O'Shea, Peter

1988-02-01

The theory of signal detection using the Wigner-Ville Distribution (WVD) and the Cross Wagner-Ville Distribution (XWVD) is reviewed, and applied to the signaturing, detection, and identification of some specific machine sounds - the individual cylinder firings of a marine engine. For this task, a 4 step procedure has been devised. The Autocorrelation Function (ACF) is first employed for ascertaining the number of engine cylinders and the firing rate of the engine. Cross-correlation techniques are then used for detecting the occurrence of cylinder firing events. This is followed by the use WVD and XWVD based analyses to produce high resolution Time-Frequency signatures, and finally 2D correlations are employed for identification of the cylinders. The proposed methodology is applied to real data.

Scaling laws and vortex profiles in two-dimensional decaying turbulence.

PubMed

Laval, J P; Chavanis, P H; Dubrulle, B; Sire, C

2001-06-01

We use high resolution numerical simulations over several hundred of turnover times to study the influence of small scale dissipation onto vortex statistics in 2D decaying turbulence. A scaling regime is detected when the scaling laws are expressed in units of mean vorticity and integral scale, like predicted in Carnevale et al., Phys. Rev. Lett. 66, 2735 (1991), and it is observed that viscous effects spoil this scaling regime. The exponent controlling the decay of the number of vortices shows some trends toward xi=1, in agreement with a recent theory based on the Kirchhoff model [C. Sire and P. H. Chavanis, Phys. Rev. E 61, 6644 (2000)]. In terms of scaled variables, the vortices have a similar profile with a functional form related to the Fermi-Dirac distribution.

Coincidence detection of spatially correlated photon pairs with a monolithic time-resolving detector array.

PubMed

Unternährer, Manuel; Bessire, Bänz; Gasparini, Leonardo; Stoppa, David; Stefanov, André

2016-12-12

We demonstrate coincidence measurements of spatially entangled photons by means of a multi-pixel based detection array. The sensor, originally developed for positron emission tomography applications, is a fully digital 8×16 silicon photomultiplier array allowing not only photon counting but also per-pixel time stamping of the arrived photons with an effective resolution of 265 ps. Together with a frame rate of 500 kfps, this property exceeds the capabilities of conventional charge-coupled device cameras which have become of growing interest for the detection of transversely correlated photon pairs. The sensor is used to measure a second-order correlation function for various non-collinear configurations of entangled photons generated by spontaneous parametric down-conversion. The experimental results are compared to theory.

Simulated structure and imaging of NTCDI on Si(1 1 1)-7 × 7 : a combined STM, NC-AFM and DFT study

NASA Astrophysics Data System (ADS)

Jarvis, S. P.; Sweetman, A. M.; Lekkas, I.; Champness, N. R.; Kantorovich, L.; Moriarty, P.

2015-02-01

The adsorption of naphthalene tetracarboxylic diimide (NTCDI) on Si(1 1 1)-7 × 7 is investigated through a combination of scanning tunnelling microscopy (STM), noncontact atomic force microscopy (NC-AFM) and density functional theory (DFT) calculations. We show that NTCDI adopts multiple planar adsorption geometries on the Si(1 1 1)-7 × 7 surface which can be imaged with intramolecular bond resolution using NC-AFM. DFT calculations reveal adsorption is dominated by covalent bond formation between the molecular oxygen atoms and the surface silicon adatoms. The chemisorption of the molecule is found to induce subtle distortions to the molecular structure, which are observed in NC-AFM images.

Leveraging simulation to evaluate system performance in presence of fixed pattern noise

NASA Astrophysics Data System (ADS)

Teaney, Brian P.

2017-05-01

The development of image simulation techniques which map the effects of a notional, modeled sensor system onto an existing image can be used to evaluate the image quality of camera systems prior to the development of prototype systems. In addition, image simulation or `virtual prototyping' can be utilized to reduce the time and expense associated with conducting extensive field trials. In this paper we examine the development of a perception study designed to assess the performance of the NVESD imager performance metrics as a function of fixed pattern noise. This paper discusses the development of the model theory and the implementation and execution of the perception study. In addition, other applications of the image simulation component including the evaluation of limiting resolution and other test targets is provided.

Step-induced deconstruction and step-height evolution of the Au(110) surface

NASA Astrophysics Data System (ADS)

Romahn, U.; von Blanckenhagen, P.; Kroll, C.; Göpel, W.

1993-05-01

We use temperature-dependent high-resolution low-energy electron diffraction and spot-profile analysis low-energy electron diffraction to study the Au(110) surface at room temperature up to 786 K. The experimental data were analyzed within the framework of the kinematic theory. Oscillations were determined of the positions of half order and fundamental Bragg peaks as well as of the full width at half maximum of the specular peak as a function of perpendicular momentum transfer. Evidence of mono- atomic steps occurring in the [001] direction was found below and around the (2×1)-->(1×1) transition at Tc. Above Tc, the surface gets smoother in the [001] direction; at the roughening temperature, TR, the evolution of multiple-height steps starts in both symmetry directions.

Electronic properties of Fe3O4: LCAO calculations and Compton spectroscopy

NASA Astrophysics Data System (ADS)

Panwar, Kalpana; Tiwari, Shailja; Heda, N. L.

2018-04-01

We report the Compton profile (CP) measurements of Fe3O4 using 100 mCi241Am Compton spectrometer at momentum resolution of 0.55 a.u. The experimental CP has been compared with the linear combination of atomic orbitals (LCAO) data within density functional theory (DFT). The local density and generalized gradient approximation (LDA and GGA, respectively) have been used under the framework of DFT scheme. It is found that the DFT-GGA scheme gives the better agreement than to DFT-LDA. In addition, we have also computed the M ulliken's population (M P) and density of states (DOS) using the DFT scheme. M P data predicts the charge transfer from Fe to O atoms while DOS have confirmed the half metallic character of the compound.

Charge Redistribution in the β-NAPHTHOL-WATER Complex as Measured by High Resolution Stark Spectroscopy in the Gas Phase.

NASA Astrophysics Data System (ADS)

Fleisher, Adam J.; Pratt, David W.; Cembran, Alessandro; Gao, Jiali

2010-06-01

The extensively studied photoacid β-naphthol exhibits a large decrease in pKa upon irradiation with ultraviolet light, in the condensed phase. β-naphthol is almost 10 million times more acidic in the excited electronic state, compared to the ground state. Motivated by this fact, we report here the measurement of the electronic dipole moments of the β-naphthol-water complex in both electronic states, from which estimates of the charge transfer from solute to solvent in both states will be made. Comparisons to ab initio and density functional theory calculations will also be reported. N. Mataga and T. Kubota, Molecular Interactions and Electronic Spectra (Marcel Dekker, New York, 1970). Y. Mo, J. Gao, S.D. Peyerimhoff, J. Chem. Phys. 112, 5530 (2000).

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

Ren, Xiaochen; Singh, Arunima K.; Fang, Lei

Impurity doping in two-dimensional (2D) materials can provide a route to tuning electronic properties, so it is important to be able to determine the distribution of dopant atoms within and between layers. Here we report the totnographic mapping of dopants in layered 2D materials with atomic sensitivity and subnanometer spatial resolution using atom, probe tomography (APT). Also, APT analysis shows that Ag dopes both Bi 2Se 3 and PbSe layers in (PbSe) 5(Bi 2Se 3) 3, and correlations :in the position of Ag atoms suggest a pairing across neighboring Bi 2Se 3 and PbSe layers. Finally, density functional theory (DFT)more » calculations confirm the favorability of substitutional-doping for both Pb and Bi and provide insights into the,observed spatial correlations in dopant locations.« less

Stepping forward together: Could walking facilitate interpersonal conflict resolution?

PubMed

Webb, Christine E; Rossignac-Milon, Maya; Higgins, E Tory

2017-01-01

Walking has myriad benefits for the mind, most of which have traditionally been explored and explained at the individual level of analysis. Much less empirical work has examined how walking with a partner might benefit social processes. One such process is conflict resolution-a field of psychology in which movement is inherent not only in recent theory and research, but also in colloquial language (e.g., "moving on"). In this article, we unify work from various fields pointing to the idea that walking together can facilitate both the intra- and interpersonal pathways to conflict resolution. Intrapersonally, walking supports various psychological mechanisms for reconciliation, including creativity, locomotion motivation, and embodied notions of forward progress. Both alone and in combination with its effects on mood and stress, walking can encourage individual mindsets conducive to resolving conflict (e.g., divergent thinking). Interpersonally, walking can allow partners to reap the cognitive, affective, and behavioral advantages of synchronous movement, such as increased positive rapport, empathy, and prosociality. Walking partners naturally adopt cooperative (as opposed to competitive) postural stances, experience shared attention, and can benefit from discussions in novel environments. Overall, despite its prevalence in conflict resolution theory, little is known about how movement influences conflict resolution practice. Such knowledge has direct implications for a range of psychological questions and approaches within negotiation and alternative mediation techniques, clinical settings, and the study of close relationships. (PsycINFO Database Record (c) 2017 APA, all rights reserved).

High-resolution 2-deoxyglucose mapping of functional cortical columns in mouse barrel cortex.

PubMed

McCasland, J S; Woolsey, T A

1988-12-22

Cortical columns associated with barrels in layer IV of the somatosensory cortex were characterized by high-resolution 2-deoxy-D-glucose (2DG) autoradiography in freely behaving mice. The method demonstrates a more exact match between columnar labeling and cytoarchitectonic barrel boundaries than previously reported. The pattern of cortical activation seen with stimulation of a single whisker (third whisker in the middle row of large hairs--C3) was compared with the patterns from two control conditions--normal animals with all whiskers present ("positive control")--and with all large whiskers clipped ("negative control"). Two types of measurements were made from 2DG autoradiograms of tangential cortical sections: 1) labeled cells were identified by eye and tabulated with a computer, and 2) grain densities were obtained automatically with a computer-controlled microscope and image processor. We studied the fine-grained patterns of 2DG labeling in a nine-barrel grid with the C3 barrel in the center. From the analysis we draw five major conclusions. 1. Approximately 30-40% of the total number of neurons in the C3 barrel column are activated when only the C3 whisker is stimulated. This is about twice the number of neurons labeled in the C3 column when all whiskers are stimulated and about ten times the number of neurons labeled when all large whiskers are clipped. 2. There is evidence for a vertical functional organization within a barrel-related whisker column which has smaller dimensions in the tangential direction than a barrel. There are densely labeled patches within a barrel which are unique to an individual cortex. The same patchy pattern is found in the appropriate regions of sections above and below the barrels through the full thickness of the cortex. This functional arrangement could be considered to be a "minicolumn" or more likely a group of "minicolumns" (Mountcastle: In G.M. Edelman and U.B. Mountcastle (eds): The Material Brain: Cortical Organization and the Group-Selective Theory of Higher Brain Function. Cambridge: MIT Press, '78). 3. Within the stereotyped geometry of the barrel field, there is considerable individual variation in the radial labeling distribution in corresponding (homotypical) columns of different cerebral hemispheres. This result is consistent with the hypothesis that dynamic processes operate to determine the connection strengths between neural elements in somatosensory cortex. It provides a basis for testing various "connectionist" and "group selection" theories of neural organization and development.(ABSTRACT TRUNCATED AT 400 WORDS)

Evolutionary perspectives on ageing.

PubMed

Reichard, Martin

2017-10-01

From an evolutionary perspective, ageing is a decrease in fitness with chronological age - expressed by an increase in mortality risk and/or decline in reproductive success and mediated by deterioration of functional performance. While this makes ageing intuitively paradoxical - detrimental to individual fitness - evolutionary theory offers answers as to why ageing has evolved. In this review, I first briefly examine the classic evolutionary theories of ageing and their empirical tests, and highlight recent findings that have advanced our understanding of the evolution of ageing (condition-dependent survival, positive pleiotropy). I then provide an overview of recent theoretical extensions and modifications that accommodate those new discoveries. I discuss the role of indeterminate (asymptotic) growth for lifetime increases in fecundity and ageing trajectories. I outline alternative views that challenge a universal existence of senescence - namely the lack of a germ-soma distinction and the ability of tissue replacement and retrogression to younger developmental stages in modular organisms. I argue that rejuvenation at the organismal level is plausible, but includes a return to a simple developmental stage. This may exempt a particular genotype from somatic defects but, correspondingly, removes any information acquired during development. A resolution of the question of whether a rejuvenated individual is the same entity is central to the recognition of whether current evolutionary theories of ageing, with their extensions and modifications, can explain the patterns of ageing across the Tree of Life. Copyright © 2017 Elsevier Ltd. All rights reserved.

“A child’s nightmare. Mum comes and comforts her child.” Attachment evaluation as a guide in the assessment and treatment in a clinical case study

PubMed Central

Salcuni, Silvia; Di Riso, Daniela; Lis, Adriana

2014-01-01

There is a gap between proposed theoretical attachment theory frameworks, measures of attachment in the assessment phase and their relationship with changes in outcome after a psychodynamic oriented psychotherapy. Based on a clinical case study of a young woman with Panic Attack Disorder, this paper examined psychotherapy outcome findings comparing initial and post-treatment assessments, according to the mental functioning in S and M-axis of the psychodynamic diagnostic manual. Treatment planning and post-treatment changes were described with the main aim to illustrate from a clinical point of view why a psycho-dynamic approach, with specific attention to an “attachment theory stance,” was considered the treatment of choice for this patient. The Symptom Check List 90 Revised (SCL-90-R) and the Shedler–Westen Assessment Procedure (SWAP–200) were administered to detect patient’s symptomatic perception and clinician’s diagnostic points of view, respectively; the Adult Attachment Interview and the Adult Attachment Projective Picture System (AAP) were also administered as to pay attention to patient’s unconscious internal organization and changes in defense processes. A qualitative description of how the treatment unfolded was included. Findings highlight the important contribution of attachment theory in a 22-month psychodynamic psychotherapy framework, promoting resolution of patient’s symptoms and adjustment. PMID:25191293

Advancing Efficient All-Electron Electronic Structure Methods Based on Numeric Atom-Centered Orbitals for Energy Related Materials

NASA Astrophysics Data System (ADS)

Blum, Volker

This talk describes recent advances of a general, efficient, accurate all-electron electronic theory approach based on numeric atom-centered orbitals; emphasis is placed on developments related to materials for energy conversion and their discovery. For total energies and electron band structures, we show that the overall accuracy is on par with the best benchmark quality codes for materials, but scalable to large system sizes (1,000s of atoms) and amenable to both periodic and non-periodic simulations. A recent localized resolution-of-identity approach for the Coulomb operator enables O (N) hybrid functional based descriptions of the electronic structure of non-periodic and periodic systems, shown for supercell sizes up to 1,000 atoms; the same approach yields accurate results for many-body perturbation theory as well. For molecular systems, we also show how many-body perturbation theory for charged and neutral quasiparticle excitation energies can be efficiently yet accurately applied using basis sets of computationally manageable size. Finally, the talk highlights applications to the electronic structure of hybrid organic-inorganic perovskite materials, as well as to graphene-based substrates for possible future transition metal compound based electrocatalyst materials. All methods described here are part of the FHI-aims code. VB gratefully acknowledges contributions by numerous collaborators at Duke University, Fritz Haber Institute Berlin, TU Munich, USTC Hefei, Aalto University, and many others around the globe.

Implementation of a channelized Hotelling observer model to assess image quality of x-ray angiography systems

PubMed Central

Favazza, Christopher P.; Fetterly, Kenneth A.; Hangiandreou, Nicholas J.; Leng, Shuai; Schueler, Beth A.

2015-01-01

Abstract. Evaluation of flat-panel angiography equipment through conventional image quality metrics is limited by the scope of standard spatial-domain image quality metric(s), such as contrast-to-noise ratio and spatial resolution, or by restricted access to appropriate data to calculate Fourier domain measurements, such as modulation transfer function, noise power spectrum, and detective quantum efficiency. Observer models have been shown capable of overcoming these limitations and are able to comprehensively evaluate medical-imaging systems. We present a spatial domain-based channelized Hotelling observer model to calculate the detectability index (DI) of our different sized disks and compare the performance of different imaging conditions and angiography systems. When appropriate, changes in DIs were compared to expectations based on the classical Rose model of signal detection to assess linearity of the model with quantum signal-to-noise ratio (SNR) theory. For these experiments, the estimated uncertainty of the DIs was less than 3%, allowing for precise comparison of imaging systems or conditions. For most experimental variables, DI changes were linear with expectations based on quantum SNR theory. DIs calculated for the smallest objects demonstrated nonlinearity with quantum SNR theory due to system blur. Two angiography systems with different detector element sizes were shown to perform similarly across the majority of the detection tasks. PMID:26158086

Consistent resolution of some relativistic quantum paradoxes

NASA Astrophysics Data System (ADS)

Griffiths, Robert B.

2002-12-01

A relativistic version of the (consistent or decoherent) histories approach to quantum theory is developed on the basis of earlier work by Hartle, and used to discuss relativistic forms of the paradoxes of spherical wave packet collapse, Bohm's formulation of the Einstein-Podolsky-Rosen paradox, and Hardy's paradox. It is argued that wave function collapse is not needed for introducing probabilities into relativistic quantum mechanics, and in any case should never be thought of as a physical process. Alternative approaches to stochastic time dependence can be used to construct a physical picture of the measurement process that is less misleading than collapse models. In particular, one can employ a coarse-grained but fully quantum-mechanical description in which particles move along trajectories, with behavior under Lorentz transformations the same as in classical relativistic physics, and detectors are triggered by particles reaching them along such trajectories. States entangled between spacelike separate regions are also legitimate quantum descriptions, and can be consistently handled by the formalism presented here. The paradoxes in question arise because of using modes of reasoning which, while correct for classical physics, are inconsistent with the mathematical structure of quantum theory, and are resolved (or tamed) by using a proper quantum analysis. In particular, there is no need to invoke, nor any evidence for, mysterious long-range superluminal influences, and thus no incompatibility, at least from this source, between relativity theory and quantum mechanics.

Theory of mind and neurocognition in early psychosis: a quasi-experimental study.

PubMed

Langdon, Robyn; Connors, Michael H; Still, Megan; Ward, Philip B; Catts, Stanley

2014-12-04

People with chronic psychosis often display theory of mind impairments that are not fully accounted for by other, more general neurocognitive deficits. In these patients, both theory of mind and neurocognitive deficits contribute to poor functioning, independently of psychotic symptoms. In young people with recent-onset psychosis, however, it is unclear the extent to which theory of mind impairment is independent of neurocognitive deficits. The primary aim of this study was to examine the evidence for specific theory of mind impairments in early psychosis. A secondary aim was to explore the relations between theory of mind, neurocognition, symptom severity, and functional outcomes. Twenty-three patients who were within two years of their first psychotic episode and 19 healthy controls completed theory of mind and neurocognitive batteries. Social functioning, quality of life, and symptom severity were also assessed in patients. Patients demonstrated deficits in tasks assessing theory of mind and neurocognition relative to controls. Patients' deficits in theory of mind were evident even after adjusting for their deficits in neurocognition. Neither theory of mind nor neurocognition predicted social functioning or quality of life in this early psychosis sample. Severity of negative symptoms, however, was a significant predictor of both outcomes. While a specific theory of mind impairment was evident in this early psychosis sample, severity of negative symptoms emerged as the best predictor of poor functional outcome. Further early psychosis research is needed to examine the longitudinal progression of theory of mind impairments - independent of neurocognitive deficits - and their impact on psychosocial function.

Identification of ortho-Substituted Benzoic Acid/Ester Derivatives via the Gas-Phase Neighboring Group Participation Effect in (+)-ESI High Resolution Mass Spectrometry.

PubMed

Blincoe, William D; Rodriguez-Granillo, Agustina; Saurí, Josep; Pierson, Nicholas A; Joyce, Leo A; Mangion, Ian; Sheng, Huaming

2018-04-01

Benzoic acid/ester/amide derivatives are common moieties in pharmaceutical compounds and present a challenge in positional isomer identification by traditional tandem mass spectrometric analysis. A method is presented for exploiting the gas-phase neighboring group participation (NGP) effect to differentiate ortho-substituted benzoic acid/ester derivatives with high resolution mass spectrometry (HRMS 1 ). Significant water/alcohol loss (>30% abundance in MS 1 spectra) was observed for ortho-substituted nucleophilic groups; these fragment peaks are not observable for the corresponding para and meta-substituted analogs. Experiments were also extended to the analysis of two intermediates in the synthesis of suvorexant (Belsomra) with additional analysis conducted with nuclear magnetic resonance (NMR), density functional theory (DFT), and ion mobility spectrometry-mass spectrometry (IMS-MS) studies. Significant water/alcohol loss was also observed for 1-substituted 1, 2, 3-triazoles but not for the isomeric 2-substituted 1, 2, 3-triazole analogs. IMS-MS, NMR, and DFT studies were conducted to show that the preferred orientation of the 2-substituted triazole rotamer was away from the electrophilic center of the reaction, whereas the 1-subtituted triazole was oriented in close proximity to the center. Abundance of NGP product was determined to be a product of three factors: (1) proton affinity of the nucleophilic group; (2) steric impact of the nucleophile; and (3) proximity of the nucleophile to carboxylic acid/ester functional groups. Graphical Abstract ᅟ.

Identification of ortho-Substituted Benzoic Acid/Ester Derivatives via the Gas-Phase Neighboring Group Participation Effect in (+)-ESI High Resolution Mass Spectrometry

NASA Astrophysics Data System (ADS)

Blincoe, William D.; Rodriguez-Granillo, Agustina; Saurí, Josep; Pierson, Nicholas A.; Joyce, Leo A.; Mangion, Ian; Sheng, Huaming

2018-02-01

Benzoic acid/ester/amide derivatives are common moieties in pharmaceutical compounds and present a challenge in positional isomer identification by traditional tandem mass spectrometric analysis. A method is presented for exploiting the gas-phase neighboring group participation (NGP) effect to differentiate ortho-substituted benzoic acid/ester derivatives with high resolution mass spectrometry (HRMS1). Significant water/alcohol loss (>30% abundance in MS1 spectra) was observed for ortho-substituted nucleophilic groups; these fragment peaks are not observable for the corresponding para and meta-substituted analogs. Experiments were also extended to the analysis of two intermediates in the synthesis of suvorexant (Belsomra) with additional analysis conducted with nuclear magnetic resonance (NMR), density functional theory (DFT), and ion mobility spectrometry-mass spectrometry (IMS-MS) studies. Significant water/alcohol loss was also observed for 1-substituted 1, 2, 3-triazoles but not for the isomeric 2-substituted 1, 2, 3-triazole analogs. IMS-MS, NMR, and DFT studies were conducted to show that the preferred orientation of the 2-substituted triazole rotamer was away from the electrophilic center of the reaction, whereas the 1-subtituted triazole was oriented in close proximity to the center. Abundance of NGP product was determined to be a product of three factors: (1) proton affinity of the nucleophilic group; (2) steric impact of the nucleophile; and (3) proximity of the nucleophile to carboxylic acid/ester functional groups. [Figure not available: see fulltext.

A variable resolution x-ray detector for computed tomography: II. Imaging theory and performance.

PubMed

DiBianca, F A; Zou, P; Jordan, L M; Laughter, J S; Zeman, H D; Sebes, J

2000-08-01

A computed tomography (CT) imaging technique called variable resolution x-ray (VRX) detection provides variable image resolution ranging from that of clinical body scanning (1 cy/mm) to that of microscopy (100 cy/mm). In this paper, an experimental VRX CT scanner based on a rotating subject table and an angulated storage phosphor screen detector is described and tested. The measured projection resolution of the scanner is > or = 20 lp/mm. Using this scanner, 4.8-s CT scans are made of specimens of human extremities and of in vivo hamsters. In addition, the system's projected spatial resolution is calculated to exceed 100 cy/mm for a future on-line CT scanner incorporating smaller focal spots (0.1 mm) than those currently used and a 1008-channel VRX detector with 0.6-mm cell spacing.

Flat field concave holographic grating with broad spectral region and moderately high resolution.

PubMed

Wu, Jian Fen; Chen, Yong Yan; Wang, Tai Sheng

2012-02-01

In order to deal with the conflicts between broad spectral region and high resolution in compact spectrometers based on a flat field concave holographic grating and line array CCD, we present a simple and practical method to design a flat field concave holographic grating that is capable of imaging a broad spectral region at a moderately high resolution. First, we discuss the principle of realizing a broad spectral region and moderately high resolution. Second, we provide the practical method to realize our ideas, in which Namioka grating theory, a genetic algorithm, and ZEMAX are used to reach this purpose. Finally, a near-normal-incidence example modeled in ZEMAX is shown to verify our ideas. The results show that our work probably has a general applicability in compact spectrometers with a broad spectral region and moderately high resolution.

Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation.

PubMed

Hoyer, Chad E; Ghosh, Soumen; Truhlar, Donald G; Gagliardi, Laura

2016-02-04

A correct description of electronically excited states is critical to the interpretation of visible-ultraviolet spectra, photochemical reactions, and excited-state charge-transfer processes in chemical systems. We have recently proposed a theory called multiconfiguration pair-density functional theory (MC-PDFT), which is based on a combination of multiconfiguration wave function theory and a new kind of density functional called an on-top density functional. Here, we show that MC-PDFT with a first-generation on-top density functional performs as well as CASPT2 for an organic chemistry database including valence, Rydberg, and charge-transfer excitations. The results are very encouraging for practical applications.

Numbers and functions in quantum field theory

NASA Astrophysics Data System (ADS)

Schnetz, Oliver

2018-04-01

We review recent results in the theory of numbers and single-valued functions on the complex plane which arise in quantum field theory. These results are the basis for a new approach to high-loop-order calculations. As concrete examples, we provide scheme-independent counterterms of primitive log-divergent graphs in ϕ4 theory up to eight loops and the renormalization functions β , γ , γm of dimensionally regularized ϕ4 theory in the minimal subtraction scheme up to seven loops.

Supersymmetric Adler functions and holography

NASA Astrophysics Data System (ADS)

Iwanaga, Masaya; Karch, Andreas; Sakai, Tadakatsu

2016-09-01

We perform several tests on a recent proposal by Shifman and Stepanyantz for an exact expression for the current correlation functions in supersymmetric gauge theories. We clarify the meaning of the relation in superconformal theories. In particular we show that it automatically follows from known relations between the current correlation functions and anomalies. It therefore also automatically matches between different dual realizations of the same superconformal theory. We use holographic examples as well as calculations in free theories to show that the proposed relation fails in theories with mass terms.

A Study of Feature Extraction Using Divergence Analysis of Texture Features

NASA Technical Reports Server (NTRS)

Hallada, W. A.; Bly, B. G.; Boyd, R. K.; Cox, S.

1982-01-01

An empirical study of texture analysis for feature extraction and classification of high spatial resolution remotely sensed imagery (10 meters) is presented in terms of specific land cover types. The principal method examined is the use of spatial gray tone dependence (SGTD). The SGTD method reduces the gray levels within a moving window into a two-dimensional spatial gray tone dependence matrix which can be interpreted as a probability matrix of gray tone pairs. Haralick et al (1973) used a number of information theory measures to extract texture features from these matrices, including angular second moment (inertia), correlation, entropy, homogeneity, and energy. The derivation of the SGTD matrix is a function of: (1) the number of gray tones in an image; (2) the angle along which the frequency of SGTD is calculated; (3) the size of the moving window; and (4) the distance between gray tone pairs. The first three parameters were varied and tested on a 10 meter resolution panchromatic image of Maryville, Tennessee using the five SGTD measures. A transformed divergence measure was used to determine the statistical separability between four land cover categories forest, new residential, old residential, and industrial for each variation in texture parameters.

High resolution astrophysical observations using speckle imaging

NASA Astrophysics Data System (ADS)

Noyes, R. W.; Nisenson, P.; Papaliolios, C.; Stachnik, R. V.

1986-04-01

This report describes progress under a contract to develop a complete astronomical speckle image reconstruction facility and to apply that facility to the solution of astronomical problems. During the course of the contract we have developed the procedures, algorithms, theory and hardware required to perform that function and have made and interpreted astronomical observations of substantial significance. A principal result of the program was development of a photon-counting camera of innovative design, the PAPA detector. Development of this device was, in our view, essential to making the speckle process into a useful astronomical tool, since the principal impediment to that circumstance in the past was the necessity for application of photon noise compensation procedures which were difficult if not impossible to calibrate. The photon camera made this procedure unnecessary and permitted precision image recovery. The result of this effort and the associated algorithm development was an active program of astronomical observation which included investigations into young stellar objects, supergiant structure and measurements of the helium abundance of the early universe. We have also continued research on recovery of high angular resolution images of the solar surface working with scientists at the Sacramento Peak Observatory in this area.

Manganese complex-catalyzed oxidation and oxidative kinetic resolution of secondary alcohols by hydrogen peroxide† †Electronic supplementary information (ESI) available: Tables S1–S4 and additional data: NMR spectra of the products, GC and HPLC chromatograms in the OKR of secondary alcohols, key geometric information for DFT, etc. See DOI: 10.1039/c7sc00891k Click here for additional data file.

PubMed Central

Miao, Chengxia; Li, Xiao-Xi; Lee, Yong-Min; Xia, Chungu; Wang, Yong

2017-01-01

The highly efficient catalytic oxidation and oxidative kinetic resolution (OKR) of secondary alcohols has been achieved using a synthetic manganese catalyst with low loading and hydrogen peroxide as an environmentally benign oxidant in the presence of a small amount of sulfuric acid as an additive. The product yields were high (up to 93%) for alcohol oxidation and the enantioselectivity was excellent (>90% ee) for the OKR of secondary alcohols. Mechanistic studies revealed that alcohol oxidation occurs via hydrogen atom (H-atom) abstraction from an α-CH bond of the alcohol substrate and a two-electron process by an electrophilic Mn–oxo species. Density functional theory calculations revealed the difference in reaction energy barriers for H-atom abstraction from the α-CH bonds of R- and S-enantiomers by a chiral high-valent manganese–oxo complex, supporting the experimental result from the OKR of secondary alcohols. PMID:29163900

Multi-scale properties of large eddy simulations: correlations between resolved-scale velocity-field increments and subgrid-scale quantities

NASA Astrophysics Data System (ADS)

Linkmann, Moritz; Buzzicotti, Michele; Biferale, Luca

2018-06-01

We provide analytical and numerical results concerning multi-scale correlations between the resolved velocity field and the subgrid-scale (SGS) stress-tensor in large eddy simulations (LES). Following previous studies for Navier-Stokes equations, we derive the exact hierarchy of LES equations governing the spatio-temporal evolution of velocity structure functions of any order. The aim is to assess the influence of the subgrid model on the inertial range intermittency. We provide a series of predictions, within the multifractal theory, for the scaling of correlation involving the SGS stress and we compare them against numerical results from high-resolution Smagorinsky LES and from a-priori filtered data generated from direct numerical simulations (DNS). We find that LES data generally agree very well with filtered DNS results and with the multifractal prediction for all leading terms in the balance equations. Discrepancies are measured for some of the sub-leading terms involving cross-correlation between resolved velocity increments and the SGS tensor or the SGS energy transfer, suggesting that there must be room to improve the SGS modelisation to further extend the inertial range properties for any fixed LES resolution.

Segmentation of High Angular Resolution Diffusion MRI using Sparse Riemannian Manifold Clustering

PubMed Central

Wright, Margaret J.; Thompson, Paul M.; Vidal, René

2015-01-01

We address the problem of segmenting high angular resolution diffusion imaging (HARDI) data into multiple regions (or fiber tracts) with distinct diffusion properties. We use the orientation distribution function (ODF) to represent HARDI data and cast the problem as a clustering problem in the space of ODFs. Our approach integrates tools from sparse representation theory and Riemannian geometry into a graph theoretic segmentation framework. By exploiting the Riemannian properties of the space of ODFs, we learn a sparse representation for each ODF and infer the segmentation by applying spectral clustering to a similarity matrix built from these representations. In cases where regions with similar (resp. distinct) diffusion properties belong to different (resp. same) fiber tracts, we obtain the segmentation by incorporating spatial and user-specified pairwise relationships into the formulation. Experiments on synthetic data evaluate the sensitivity of our method to image noise and the presence of complex fiber configurations, and show its superior performance compared to alternative segmentation methods. Experiments on phantom and real data demonstrate the accuracy of the proposed method in segmenting simulated fibers, as well as white matter fiber tracts of clinical importance in the human brain. PMID:24108748

Utilization of high resolution computed tomography to visualize the three dimensional structure and function of plant vasculature

USDA-ARS?s Scientific Manuscript database

High resolution x-ray computed tomography (HRCT) is a non-destructive diagnostic imaging technique with sub-micron resolution capability that is now being used to evaluate the structure and function of plant xylem network in three dimensions (3D). HRCT imaging is based on the same principles as medi...

Developing Thermal Density Functional Theory Using the Asymmetric Hubbard Dimer

NASA Astrophysics Data System (ADS)

Smith, Justin Clifford

In this dissertation, I introduce both ground-state and thermal density functional theory. Throughout I use the asymmetric two-site Hubbard model, called the Hubbard dimer for short, to better understand and/or develop these theories. This model is used because it can be solved analytically and it contains all the necessary physics while still being conceptually simple enough to tease apart the various aspects of density functional theory. Ground-state density functional theory has seen broad use in many disciplines including physics, chemistry, geology, and material science and has led to a number of important physical and technological successes. In the first two chapters I elucidate the behavior of the ground-state theory using the Hubbard dimer. The simplicity of the model allows me to showcase aspects of the theory that are common points of confusion within the electronic structure community, e.g. the fundamental gap problem. The next two chapters focus on thermal density functional theory which has been coming to prominence as the study of warm dense matter has become a growing interest at the national laboratories and in the astronomical body community. The Hubbard dimer allows me to do the first ever exact thermal density functional theory calculation. In this work I am better able to understand the approximations used in thermal density functional theory and can point to why they succeed and fail. This also allows me to illustrate old conditions and derive new ones. I conclude with an overview of the work and a few different directions in which the asymmetric Hubbard dimer could be used further.

Finding the best resolution for the Kingman-Tajima coalescent: theory and applications.

PubMed

Sainudiin, Raazesh; Stadler, Tanja; Véber, Amandine

2015-05-01

Many summary statistics currently used in population genetics and in phylogenetics depend only on a rather coarse resolution of the underlying tree (the number of extant lineages, for example). Hence, for computational purposes, working directly on these resolutions appears to be much more efficient. However, this approach seems to have been overlooked in the past. In this paper, we describe six different resolutions of the Kingman-Tajima coalescent together with the corresponding Markov chains, which are essential for inference methods. Two of the resolutions are the well-known n-coalescent and the lineage death process due to Kingman. Two other resolutions were mentioned by Kingman and Tajima, but never explicitly formalized. Another two resolutions are novel, and complete the picture of a multi-resolution coalescent. For all of them, we provide the forward and backward transition probabilities, the probability of visiting a given state as well as the probability of a given realization of the full Markov chain. We also provide a description of the state-space that highlights the computational gain obtained by working with lower-resolution objects. Finally, we give several examples of summary statistics that depend on a coarser resolution of Kingman's coalescent, on which simulations are usually based.

Radiometric and geometric characteristics of Pleiades images

NASA Astrophysics Data System (ADS)

Jacobsen, K.; Topan, H.; Cam, A.; Özendi, M.; Oruc, M.

2014-11-01

Pleiades images are distributed with 50 cm ground sampling distance (GSD) even if the physical resolution for nadir images is just 70 cm. By theory this should influence the effective GSD determined by means of point spread function at image edges. Nevertheless by edge enhancement the effective GSD can be improved, but this should cause enlarged image noise. Again image noise can be reduced by image restoration. Finally even optimized image restoration cannot improve the image information from 70 cm to 50 cm without loss of details, requiring a comparison of Pleiades image details with other very high resolution space images. The image noise has been determined by analysis of the whole images for any sub-area with 5 pixels times 5 pixels. Based on the standard deviation of grey values in the small sub-areas the image noise has been determined by frequency analysis. This leads to realistic results, checked by test targets. On the other hand the visual determination of image noise based on apparently homogenous sub-areas results in too high values because the human eye is not able to identify small grey value differences - it is limited to just approximately 40 grey value steps over the available gray value range, so small difference in grey values cannot be seen, enlarging results of a manual noise determination. A tri-stereo combination of Pleiades 1A in a mountainous, but partially urban, area has been analyzed and compared with images of the same area from WorldView-1, QuickBird and IKONOS. The image restoration of the Pleiades images is very good, so the effective image resolution resulted in a factor 1.0, meaning that the effective resolution corresponds to the nominal resolution of 50 cm. This does not correspond to the physical resolution of 70 cm, but by edge enhancement the steepness of the grey value profile across the edge can be enlarged, reducing the width of the point spread function. Without additional filtering edge enhancement enlarges the image noise, but the average image noise of approximately 1.0 grey values related to 8 bit images is very small, not indicating the edge enhancement and the down sampling of the GSD from 70 cm to 50 cm. So the direct comparison with the other images has to give the answer if the image quality of Pleiades images is on similar level as corresponding to the nominal resolution. As expected with the image geometry there is no problem. This is the case for all used space images in the test area, where the point identification limits the accuracy of the scene orientation.

A Theory of the Function of Technical Writing.

ERIC Educational Resources Information Center

Ross, Donald, Jr.

1981-01-01

Advances the theory that technical writing functions as a replacement for memory--an information storage receptacle. Lists the formal and stylistic features implied by such a theory. Considers the future development of technical writing within the context of this theory. (RL)

Network structure underlying resolution of conflicting non-verbal and verbal social information.

PubMed

Watanabe, Takamitsu; Yahata, Noriaki; Kawakubo, Yuki; Inoue, Hideyuki; Takano, Yosuke; Iwashiro, Norichika; Natsubori, Tatsunobu; Takao, Hidemasa; Sasaki, Hiroki; Gonoi, Wataru; Murakami, Mizuho; Katsura, Masaki; Kunimatsu, Akira; Abe, Osamu; Kasai, Kiyoto; Yamasue, Hidenori

2014-06-01

Social judgments often require resolution of incongruity in communication contents. Although previous studies revealed that such conflict resolution recruits brain regions including the medial prefrontal cortex (mPFC) and posterior inferior frontal gyrus (pIFG), functional relationships and networks among these regions remain unclear. In this functional magnetic resonance imaging study, we investigated the functional dissociation and networks by measuring human brain activity during resolving incongruity between verbal and non-verbal emotional contents. First, we found that the conflict resolutions biased by the non-verbal contents activated the posterior dorsal mPFC (post-dmPFC), bilateral anterior insula (AI) and right dorsal pIFG, whereas the resolutions biased by the verbal contents activated the bilateral ventral pIFG. In contrast, the anterior dmPFC (ant-dmPFC), bilateral superior temporal sulcus and fusiform gyrus were commonly involved in both of the resolutions. Second, we found that the post-dmPFC and right ventral pIFG were hub regions in networks underlying the non-verbal- and verbal-content-biased resolutions, respectively. Finally, we revealed that these resolution-type-specific networks were bridged by the ant-dmPFC, which was recruited for the conflict resolutions earlier than the two hub regions. These findings suggest that, in social conflict resolutions, the ant-dmPFC selectively recruits one of the resolution-type-specific networks through its interaction with resolution-type-specific hub regions. © The Author (2013). Published by Oxford University Press. For Permissions, please email: journals.permissions@oup.com.

Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics.

PubMed

Luber, Sandra

2017-03-14

We describe the calculation of Raman optical activity (ROA) tensors from density functional perturbation theory, which has been implemented into the CP2K software package. Using the mixed Gaussian and plane waves method, ROA spectra are evaluated in the double-harmonic approximation. Moreover, an approach for the calculation of ROA spectra by means of density functional theory-based molecular dynamics is derived and used to obtain an ROA spectrum via time correlation functions, which paves the way for the calculation of ROA spectra taking into account anharmonicities and dynamic effects at ambient conditions.

Executive function in middle childhood and the relationship with theory of mind.

PubMed

Wilson, Jennifer; Andrews, Glenda; Hogan, Christy; Wang, Si; Shum, David H K

2018-01-01

A group of 126 typically developing children (aged 5-12 years) completed three cool executive function tasks (spatial working memory, stop signal, intra-extra dimensional shift), two hot executive function tasks (gambling, delay of gratification), one advanced theory of mind task (strange stories with high versus low affective tone), and a vocabulary test. Older children performed better than younger children, consistent with the protracted development of hot and cool executive functions and theory of mind. Multiple regression analyses showed that hot and cool executive functions were correlated but they predicted theory of mind in different ways.

Significance of Thermal Fluvial Incision and Bedrock Transfer due to Ice Advection on Greenland Ice Sheet Topography

NASA Astrophysics Data System (ADS)

Crozier, J. A.; Karlstrom, L.; Yang, K.

2017-12-01

Ice sheet surface topography reflects a complicated combination of processes that act directly upon the surface and that are products of ice advection. Using recently-available high resolution ice velocity, imagery, ice surface elevation, and bedrock elevation data sets, we seek to determine the domain of significance of two important processes - thermal fluvial incision and transfer of bedrock topography through the ice sheet - on controlling surface topography in the ablation zone. Evaluating such controls is important for understanding how melting of the GIS surface during the melt season may be directly imprinted in topography through supraglacial drainage networks, and indirectly imprinted through its contribution to basal sliding that affects bedrock transfer. We use methods developed by (Karlstrom and Yang, 2016) to identify supraglacial stream networks on the GIS, and use high resolution surface digital elevation models as well as gridded ice velocity and melt rate models to quantify surface processes. We implement a numerically efficient Fourier domain bedrock transfer function (Gudmundsson, 2003) to predict surface topography due to ice advection over bedrock topography obtained from radar. Despite a number of simplifying assumptions, the bedrock transfer function predicts the observed ice sheet surface in most regions of the GIS with ˜90% accuracy, regardless of the presence or absence of supraglacial drainage networks. This supports the hypothesis that bedrock is the most significant driver of ice surface topography on wavelengths similar to ice thickness. Ice surface topographic asymmetry on the GIS is common, with slopes in the direction of ice flow steeper than those faced opposite to ice flow, consistent with bedrock transfer theory. At smaller wavelengths, topography consistent with fluvial erosion by surface hydrologic features is evident. We quantify the effect of ice advection versus fluvial thermal erosion on supraglacial longitudinal stream profiles, as a function of location on the GIS (hence ice thickness and background melt rate) using spectral techniques to quantify longitudinal stream profiles. This work should provide a predictive guide for which processes are responsible for ice sheet topography scales from several m (DEM resolution) up to several ice thicknesses.

Axisymmetric Shearing Box Models of Magnetized Disks

NASA Astrophysics Data System (ADS)

Guan, Xiaoyue; Gammie, Charles F.

2008-01-01

The local model, or shearing box, has proven a useful model for studying the dynamics of astrophysical disks. Here we consider the evolution of magnetohydrodynamic (MHD) turbulence in an axisymmetric local model in order to evaluate the limitations of global axisymmetric models. An exploration of the model parameter space shows the following: (1) The magnetic energy and α-decay approximately exponentially after an initial burst of turbulence. For our code, HAM, the decay time τ propto Res , where Res/2 is the number of zones per scale height. (2) In the initial burst of turbulence the magnetic energy is amplified by a factor proportional to Res3/4λR, where λR is the radial scale of the initial field. This scaling applies only if the most unstable wavelength of the magnetorotational instability is resolved and the final field is subthermal. (3) The shearing box is a resonant cavity and in linear theory exhibits a discrete set of compressive modes. These modes are excited by the MHD turbulence and are visible as quasi-periodic oscillations (QPOs) in temporal power spectra of fluid variables at low spatial resolution. At high resolution the QPOs are hidden by a noise continuum. (4) In axisymmetry disk turbulence is local. The correlation function of the turbulence is limited in radial extent, and the peak magnetic energy density is independent of the radial extent of the box LR for LR > 2H. (5) Similar results are obtained for the HAM, ZEUS, and ATHENA codes; ATHENA has an effective resolution that is nearly double that of HAM and ZEUS. (6) Similar results are obtained for 2D and 3D runs at similar resolution, but only for particular choices of the initial field strength and radial scale of the initial magnetic field.

Design of a concise Féry-prism hyperspectral imaging system based on multi-configuration

NASA Astrophysics Data System (ADS)

Dong, Wei; Nie, Yun-feng; Zhou, Jin-song

2013-08-01

In order to meet the needs of space borne and airborne hyperspectral imaging system for light weight, simplification and high spatial resolution, a novel design of Féry-prism hyperspectral imaging system based on Zemax multi-configuration method is presented. The novel structure is well arranged by analyzing optical monochromatic aberrations theoretically, and the optical structure of this design is concise. The fundamental of this design is Offner relay configuration, whereas the secondary mirror is replaced by Féry-prism with curved surfaces and a reflective front face. By reflection, the light beam passes through the Féry-prism twice, which promotes spectral resolution and enhances image quality at the same time. The result shows that the system can achieve light weight and simplification, compared to other hyperspectral imaging systems. Composed of merely two spherical mirrors and one achromatized Féry-prism to perform both dispersion and imaging functions, this structure is concise and compact. The average spectral resolution is 6.2nm; The MTFs for 0.45~1.00um spectral range are greater than 0.75, RMSs are less than 2.4um; The maximal smile is less than 10% pixel, while the keystones is less than 2.8% pixel; image quality approximates the diffraction limit. The design result shows that hyperspectral imaging system with one modified Féry-prism substituting the secondary mirror of Offner relay configuration is feasible from the perspective of both theory and practice, and possesses the merits of simple structure, convenient optical alignment, and good image quality, high resolution in space and spectra, adjustable dispersive nonlinearity. The system satisfies the requirements of airborne or space borne hyperspectral imaging system.

The nursing shortage: breach of ideology as an unexplored cause.

PubMed

Censullo, Joan L

2008-01-01

The worldwide nursing shortage is unprecedented. Studies show increasing demand for nursing services coupled with a finite nursing supply. Many theories have been developed to explain the nursing shortage, to no avail. One unexplored theory is the psychological contract, which explores the impact of unwritten yet real expectations on work relationships. Understanding breach of the psychological contract is essential to resolution of the ongoing nursing shortage.

Predicting Future Capabilities of the People’s Liberation Army Air Forces of China

DTIC Science & Technology

2010-04-01

are important—offensive realism and defensive realism. The author will first discuss the origins of realism in international relations theory ... neoclassical realism. First, the international system is one of anarchy. There is no structural model to regulate international behavior among independent...of Relative Gains in International Politics,” The Journal of Conflict Resolution 46, no. 3 (Jun., 2002): 394. 6 Kenneth N. Waltz, Theory of

Recovery of Sparse Positive Signals on the Sphere from Low Resolution Measurements

NASA Astrophysics Data System (ADS)

Bendory, Tamir; Eldar, Yonina C.

2015-12-01

This letter considers the problem of recovering a positive stream of Diracs on a sphere from its projection onto the space of low-degree spherical harmonics, namely, from its low-resolution version. We suggest recovering the Diracs via a tractable convex optimization problem. The resulting recovery error is proportional to the noise level and depends on the density of the Diracs. We validate the theory by numerical experiments.

Aberrated electron probes for magnetic spectroscopy with atomic resolution: Theory and practical aspects

DOE PAGES

Rusz, Ján; Idrobo, Juan Carlos

2016-03-24

It was recently proposed that electron magnetic circular dichroism (EMCD) can be measured in scanning transmission electron microscopy (STEM) with atomic resolution by tuning the phase distribution of a electron beam. Here, we describe the theoretical and practical aspects for the detection of out-of-plane and in-plane magnetization utilizing atomic size electron probes. Here we present the calculated optimized astigmatic probes and discuss how to achieve them experimentally.

Assessing Regional Scale Variability in Extreme Value Statistics Under Altered Climate Scenarios

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

Brunsell, Nathaniel; Mechem, David; Ma, Chunsheng

Recent studies have suggested that low-frequency modes of climate variability can significantly influence regional climate. The climatology associated with extreme events has been shown to be particularly sensitive. This has profound implications for droughts, heat waves, and food production. We propose to examine regional climate simulations conducted over the continental United States by applying a recently developed technique which combines wavelet multi–resolution analysis with information theory metrics. This research is motivated by two fundamental questions concerning the spatial and temporal structure of extreme events. These questions are 1) what temporal scales of the extreme value distributions are most sensitive tomore » alteration by low-frequency climate forcings and 2) what is the nature of the spatial structure of variation in these timescales? The primary objective is to assess to what extent information theory metrics can be useful in characterizing the nature of extreme weather phenomena. Specifically, we hypothesize that (1) changes in the nature of extreme events will impact the temporal probability density functions and that information theory metrics will be sensitive these changes and (2) via a wavelet multi–resolution analysis, we will be able to characterize the relative contribution of different timescales on the stochastic nature of extreme events. In order to address these hypotheses, we propose a unique combination of an established regional climate modeling approach and advanced statistical techniques to assess the effects of low-frequency modes on climate extremes over North America. The behavior of climate extremes in RCM simulations for the 20th century will be compared with statistics calculated from the United States Historical Climatology Network (USHCN) and simulations from the North American Regional Climate Change Assessment Program (NARCCAP). This effort will serve to establish the baseline behavior of climate extremes, the validity of an innovative multi–resolution information theory approach, and the ability of the RCM modeling framework to represent the low-frequency modulation of extreme climate events. Once the skill of the modeling and analysis methodology has been established, we will apply the same approach for the AR5 (IPCC Fifth Assessment Report) climate change scenarios in order to assess how climate extremes and the the influence of lowfrequency variability on climate extremes might vary under changing climate. The research specifically addresses the DOE focus area 2. Simulation of climate extremes under a changing climate. Specific results will include (1) a better understanding of the spatial and temporal structure of extreme events, (2) a thorough quantification of how extreme values are impacted by low-frequency climate teleconnections, (3) increased knowledge of current regional climate models ability to ascertain these influences, and (4) a detailed examination of the how the distribution of extreme events are likely to change under different climate change scenarios. In addition, this research will assess the ability of the innovative wavelet information theory approach to characterize extreme events. Any and all of these results will greatly enhance society’s ability to understand and mitigate the regional ramifications of future global climate change.« less

Slater-type geminals in explicitly-correlated perturbation theory: application to n-alkanols and analysis of errors and basis-set requirements.

PubMed

Höfener, Sebastian; Bischoff, Florian A; Glöss, Andreas; Klopper, Wim

2008-06-21

In the recent years, Slater-type geminals (STGs) have been used with great success to expand the first-order wave function in an explicitly-correlated perturbation theory. The present work reports on this theory's implementation in the framework of the Turbomole suite of programs. A formalism is presented for evaluating all of the necessary molecular two-electron integrals by means of the Obara-Saika recurrence relations, which can be applied when the STG is expressed as a linear combination of a small number (n) of Gaussians (STG-nG geminal basis). In the Turbomole implementation of the theory, density fitting is employed and a complementary auxiliary basis set (CABS) is used for the resolution-of-the-identity (RI) approximation of explicitly-correlated theory. By virtue of this RI approximation, the calculation of molecular three- and four-electron integrals is avoided. An approximation is invoked to avoid the two-electron integrals over the commutator between the operators of kinetic energy and the STG. This approximation consists of computing commutators between matrices in place of operators. Integrals over commutators between operators would have occurred if the theory had been formulated and implemented as proposed originally. The new implementation in Turbomole was tested by performing a series of calculations on rotational conformers of the alkanols n-propanol through n-pentanol. Basis-set requirements concerning the orbital basis, the auxiliary basis set for density fitting and the CABS were investigated. Furthermore, various (constrained) optimizations of the amplitudes of the explicitly-correlated double excitations were studied. These amplitudes can be optimized in orbital-variant and orbital-invariant manners, or they can be kept fixed at the values governed by the rational generator approach, that is, by the electron cusp conditions. Electron-correlation effects beyond the level of second-order perturbation theory were accounted for by conventional coupled-cluster calculations with single, double and perturbative triple excitations [CCSD(T)]. The explicitly-correlated perturbation theory results were combined with CCSD(T) results and compared with literature data obtained by basis-set extrapolation.

Geospatial assessment of ecological functions and flood-related risks on floodplains along major rivers in the Puget Sound Basin, Washington

USGS Publications Warehouse

Konrad, Christopher P.

2015-01-01

Ecological functions and flood-related risks were assessed for floodplains along the 17 major rivers flowing into Puget Sound Basin, Washington. The assessment addresses five ecological functions, five components of flood-related risks at two spatial resolutions—fine and coarse. The fine-resolution assessment compiled spatial attributes of floodplains from existing, publically available sources and integrated the attributes into 10-meter rasters for each function, hazard, or exposure. The raster values generally represent different types of floodplains with regard to each function, hazard, or exposure rather than the degree of function, hazard, or exposure. The coarse-resolution assessment tabulates attributes from the fine-resolution assessment for larger floodplain units, which are floodplains associated with 0.1 to 21-kilometer long segments of major rivers. The coarse-resolution assessment also derives indices that can be used to compare function or risk among different floodplain units and to develop normative (based on observed distributions) standards. The products of the assessment are available online as geospatial datasets (Konrad, 2015; http://dx.doi.org/10.5066/F7DR2SJC).

Density-functional theory of spherical electric double layers and zeta potentials of colloidal particles in restricted-primitive-model electrolyte solutions.

PubMed

Yu, Yang-Xin; Wu, Jianzhong; Gao, Guang-Hua

2004-04-15

A density-functional theory is proposed to describe the density profiles of small ions around an isolated colloidal particle in the framework of the restricted primitive model where the small ions have uniform size and the solvent is represented by a dielectric continuum. The excess Helmholtz energy functional is derived from a modified fundamental measure theory for the hard-sphere repulsion and a quadratic functional Taylor expansion for the electrostatic interactions. The theoretical predictions are in good agreement with the results from Monte Carlo simulations and from previous investigations using integral-equation theory for the ionic density profiles and the zeta potentials of spherical particles at a variety of solution conditions. Like the integral-equation approaches, the density-functional theory is able to capture the oscillatory density profiles of small ions and the charge inversion (overcharging) phenomena for particles with elevated charge density. In particular, our density-functional theory predicts the formation of a second counterion layer near the surface of highly charged spherical particle. Conversely, the nonlinear Poisson-Boltzmann theory and its variations are unable to represent the oscillatory behavior of small ion distributions and charge inversion. Finally, our density-functional theory predicts charge inversion even in a 1:1 electrolyte solution as long as the salt concentration is sufficiently high. (c) 2004 American Institute of Physics.

The longitudinal association between social functioning and theory of mind in first-episode psychosis.

PubMed

Sullivan, Sarah; Lewis, Glyn; Mohr, Christine; Herzig, Daniela; Corcoran, Rhiannon; Drake, Richard; Evans, Jonathan

2014-01-01

There is some cross-sectional evidence that theory of mind ability is associated with social functioning in those with psychosis but the direction of this relationship is unknown. This study investigates the longitudinal association between both theory of mind and psychotic symptoms and social functioning outcome in first-episode psychosis. Fifty-four people with first-episode psychosis were followed up at 6 and 12 months. Random effects regression models were used to estimate the stability of theory of mind over time and the association between baseline theory of mind and psychotic symptoms and social functioning outcome. Neither baseline theory of mind ability (regression coefficients: Hinting test 1.07 95% CI -0.74, 2.88; Visual Cartoon test -2.91 95% CI -7.32, 1.51) nor baseline symptoms (regression coefficients: positive symptoms -0.04 95% CI -1.24, 1.16; selected negative symptoms -0.15 95% CI -2.63, 2.32) were associated with social functioning outcome. There was evidence that theory of mind ability was stable over time, (regression coefficients: Hinting test 5.92 95% CI -6.66, 8.92; Visual Cartoon test score 0.13 95% CI -0.17, 0.44). Neither baseline theory of mind ability nor psychotic symptoms are associated with social functioning outcome. Further longitudinal work is needed to understand the origin of social functioning deficits in psychosis.

Stretched hydrogen molecule from a constrained-search density-functional perspective

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

Valone, Steven M; Levy, Mel

2009-01-01

Constrained-search density functional theory gives valuable insights into the fundamentals of density functional theory. It provides exact results and bounds on the ground- and excited-state density functionals. An important advantage of the theory is that it gives guidance in the construction of functionals. Here they engage constrained search theory to explore issues associated with the functional behavior of 'stretched bonds' in molecular hydrogen. A constrained search is performed with familiar valence bond wavefunctions ordinarily used to describe molecular hydrogen. The effective, one-electron hamiltonian is computed and compared to the corresponding uncorrelated, Hartree-Fock effective hamiltonian. Analysis of the functional suggests themore » need to construct different functionals for the same density and to allow a competition among these functions. As a result the correlation energy functional is composed explicitly of energy gaps from the different functionals.« less

Combining Density Functional Theory and Green's Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional.

PubMed

Kananenka, Alexei A; Zgid, Dominika

2017-11-14

We present a rigorous framework which combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short- and long-range components. Short-range contribution to the total energy and exchange-correlation potential is provided by a density functional approximation, while the long-range contribution is calculated using an explicit many-body Green's function method. Such a hybrid results in a nonlocal, dynamic, and orbital-dependent exchange-correlation functional of a single-particle Green's function. In particular, we present a range-separated hybrid functional called srSVWN5-lrGF2 which combines the local-density approximation and the second-order Green's function theory. We illustrate that similarly to density functional approximations, the new functional is weakly basis-set dependent. Furthermore, it offers an improved description of the short-range dynamic correlation. The many-body contribution to the functional mitigates the many-electron self-interaction error present in many density functional approximations and provides a better description of molecular properties. Additionally, we illustrate that the new functional can be used to scale down the self-energy and, therefore, introduce an additional sparsity to the self-energy matrix that in the future can be exploited in calculations for large molecules or periodic systems.

Application of unsteady airfoil theory to rotary wings

NASA Technical Reports Server (NTRS)

Kaza, K. R. V.; Kvaternik, R. G.

1981-01-01

A clarification is presented on recent work concerning the application of unsteady airfoil theory to rotary wings. The application of this theory may be seen as consisting of four steps: (1) the selection of an appropriate unsteady airfoil theory; (2) the resolution of that velocity which is the resultant of aerodynamic and dynamic velocities at a point on the elastic axis into radial, tangential and perpendicular components, and the angular velocity of a blade section about the deformed axis; (3) the expression of lift and pitching moments in terms of the three components; and (4) the derivation of explicit expressions for the components in terms of flight velocity, induced flow, rotor rotational speed, blade motion variables, etc.

Transferability of electronic structure of four energetic materials by using single crystal and high resolution X-ray diffraction experiments

NASA Astrophysics Data System (ADS)

Chen, Yu-Sheng

The electronic structures of four energetic materials, trinitrodiazapentalene (C6H3N5O6, TNDAP), beta-1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (C4H8N8O8, beta-HMX), 1,3,3-trinitroazetidine (C3H4N4O6, TNAZ), and hexahydro-1,3,5-trinitro-1,3,5-s-triazine (C3H6N6O6, RDX), have been analyzed using Hansen-Coppens multipole refinements, using high resolution X-ray diffraction data collected at low temperature, as well as from theoretical calculated structure factors from the solid state phase using density functional theory (DFT), plus B3LYP level theory, and the 6-31G* basis set. However, when comparing both the deformation density and the electrostatic potentials from the theoretical results in TNDAP and TNAZ, they disagree with the experimental results. Therefore, those results have been deposited in appendices A4 and A6, for future reference. In HMX and RDX the theoretical results are in good agreement with experimental results. The physical properties derived from the electronic structure in these four energetic materials, such as multipole populations, the values of the electron density and its Laplacian of the electron density at the bond critical points, have also been calculated using "Atoms in Molecules" (AIM) theory both from the solid state phase calculation, and the experiment, as well as directly calculated from the free molecule in the gas phase. The electron density and the magnitude of its Laplacian from the gas phase are always larger than for the solid state phase calculation and the experiment. This may be due to the packing effect. The transferability of the experimental electronic structure of the NO 2 groups from HMX to TNDAP, TNAZ and RDX are also presented here. Even though the major populated multipoles are robust (small e.s.d.'s), these are few in number, compared with other lower populated multipoles for which the populations span a larger range. Since the deformation electron density distributions are reconstructed using linear combinations of the multipoles, it is necessary to give more degrees of freedom in the refinements. Therefore, those electron density distributions which have a wider range of the multipole populations should not be fixed in the refinements. Utilizing the same coordinate system setup in the multipole refinements of the functional groups, this system can be used as a starting point for solving the charge distribution of a larger system.

Covering Numbers for Semicontinuous Functions

DTIC Science & Technology

2016-04-29

functions, epi-distance, Attouch-Wets topology, epi-convergence, epi-spline, approximation theory . Date: April 29, 2016 1 Introduction Covering numbers of...classes of functions play central roles in parts of information theory , statistics, and applications such as machine learning; see for example [26...probability theory because there the hypo-distance metrizes weak convergence of distribution functions on IRd, which obviously are usc [22]. Thus, as an

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

NASA Technical Reports Server (NTRS)

Lee, Timothy J.; Arnold, James O. (Technical Monitor)

1994-01-01

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Maximum Entropy Method applied to Real-time Time-Dependent Density Functional Theory

NASA Astrophysics Data System (ADS)

Zempo, Yasunari; Toogoshi, Mitsuki; Kano, Satoru S.

Maximum Entropy Method (MEM) is widely used for the analysis of a time-series data such as an earthquake, which has fairly long-periodicity but short observable data. We have examined MEM to apply to the optical analysis of the time-series data from the real-time TDDFT. In the analysis, usually Fourier Transform (FT) is used, and we have to pay our attention to the lower energy part such as the band gap, which requires the long time evolution. The computational cost naturally becomes quite expensive. Since MEM is based on the autocorrelation of the signal, in which the periodicity can be described as the difference of time-lags, its value in the lower energy naturally gets small compared to that in the higher energy. To improve the difficulty, our MEM has the two features: the raw data is repeated it many times and concatenated, which provides the lower energy resolution in high resolution; together with the repeated data, an appropriate phase for the target frequency is introduced to reduce the side effect of the artificial periodicity. We have compared our improved MEM and FT spectrum using small-to-medium size molecules. We can see the clear spectrum of MEM, compared to that of FT. Our new technique provides higher resolution in fewer steps, compared to that of FT. This work was partially supported by JSPS Grants-in-Aid for Scientific Research (C) Grant number 16K05047, Sumitomo Chemical, Co. Ltd., and Simulatio Corp.

Super-resolution links vinculin localization to function in focal adhesions.

PubMed

Giannone, Grégory

2015-07-01

Integrin-based focal adhesions integrate biochemical and biomechanical signals from the extracellular matrix and the actin cytoskeleton. The combination of three-dimensional super-resolution imaging and loss- or gain-of-function protein mutants now links the nanoscale dynamic localization of proteins to their activation and function within focal adhesions.

Analysis of correlation functions in Toda theory and the Alday-Gaiotto-Tachikawa-Wyllard relation for SU(3) quiver

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

Kanno, Shoichi; Matsuo, Yutaka; Shiba, Shotaro

We give some evidences of the Alday-Gaiotto-Tachikawa-Wyllard relation between SU(3) quiver gauge theories and A{sub 2} Toda theory. In particular, we derive the explicit form of 5-point correlation functions in the lower orders and confirm the agreement with Nekrasov's partition function for SU(3)xSU(3) quiver gauge theory. The algorithm to derive the correlation functions can be applied to a general n-point function in A{sub 2} Toda theory, which will be useful to establish the relation for more generic quivers. Partial analysis is also given for the SU(3)xSU(2) case, and we comment on some technical issues that need clarification before establishing themore » relation.« less

The influence of spatial resolution and smoothing on the detectability of resting-state and task fMRI.

PubMed

Molloy, Erin K; Meyerand, Mary E; Birn, Rasmus M

2014-02-01

Functional MRI blood oxygen level-dependent (BOLD) signal changes can be subtle, motivating the use of imaging parameters and processing strategies that maximize the temporal signal-to-noise ratio (tSNR) and thus the detection power of neuronal activity-induced fluctuations. Previous studies have shown that acquiring data at higher spatial resolutions results in greater percent BOLD signal changes, and furthermore that spatially smoothing higher resolution fMRI data improves tSNR beyond that of data originally acquired at a lower resolution. However, higher resolution images come at the cost of increased acquisition time, and the number of image volumes also influences detectability. The goal of our study is to determine how the detection power of neuronally induced BOLD fluctuations acquired at higher spatial resolutions and then spatially smoothed compares to data acquired at the lower resolutions with the same imaging duration. The number of time points acquired during a given amount of imaging time is a practical consideration given the limited ability of certain populations to lie still in the MRI scanner. We compare acquisitions at three different in-plane spatial resolutions (3.50×3.50mm(2), 2.33×2.33mm(2), 1.75×1.75mm(2)) in terms of their tSNR, contrast-to-noise ratio, and the power to detect both task-related activation and resting-state functional connectivity. The impact of SENSE acceleration, which speeds up acquisition time increasing the number of images collected, is also evaluated. Our results show that after spatially smoothing the data to the same intrinsic resolution, lower resolution acquisitions have a slightly higher detection power of task-activation in some, but not all, brain areas. There were no significant differences in functional connectivity as a function of resolution after smoothing. Similarly, the reduced tSNR of fMRI data acquired with a SENSE factor of 2 is offset by the greater number of images acquired, resulting in few significant differences in detection power of either functional activation or connectivity after spatial smoothing. © 2013.

A theoretical and experimental benchmark study of core-excited states in nitrogen

DOE PAGES

Myhre, Rolf H.; Wolf, Thomas J. A.; Cheng, Lan; ...

2018-02-14

The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different electronic structure methods for core excitations. We report high resolution experimental measurements performed at the SOLEIL synchrotron facility. These are compared with theoretical spectra calculated using coupled cluster theory and algebraic diagrammatic construction theory. The coupled cluster singles and doubles with perturbative triples model known as CC3 is shown to accurately reproduce the experimental excitation energies as well as the spacing of the vibrational transitions. In conclusion, the computationalmore » results are also shown to be systematically improved within the coupled cluster hierarchy, with the coupled cluster singles, doubles, triples, and quadruples method faithfully reproducing the experimental vibrational structure.« less

A theoretical and experimental benchmark study of core-excited states in nitrogen

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

Myhre, Rolf H.; Wolf, Thomas J. A.; Cheng, Lan

The high resolution near edge X-ray absorption fine structure spectrum of nitrogen displays the vibrational structure of the core-excited states. This makes nitrogen well suited for assessing the accuracy of different electronic structure methods for core excitations. We report high resolution experimental measurements performed at the SOLEIL synchrotron facility. These are compared with theoretical spectra calculated using coupled cluster theory and algebraic diagrammatic construction theory. The coupled cluster singles and doubles with perturbative triples model known as CC3 is shown to accurately reproduce the experimental excitation energies as well as the spacing of the vibrational transitions. In conclusion, the computationalmore » results are also shown to be systematically improved within the coupled cluster hierarchy, with the coupled cluster singles, doubles, triples, and quadruples method faithfully reproducing the experimental vibrational structure.« less

Supersymmetric Adler functions and holography

DOE PAGES

Iwanaga, Masaya; Karch, Andreas; Sakai, Tadakatsu

2016-09-16

Here, we perform several tests on a recent proposal by Shifman and Stepanyantz for an exact expression for the current correlation functions in supersymmetric gauge theories. We clarify the meaning of the relation in superconformal theories. In particular we show that it automatically follows from known relations between the current correlation functions and anomalies. It therefore also automatically matches between different dual realizations of the same superconformal theory. We use holographic examples as well as calculations in free theories to show that the proposed relation fails in theories with mass terms.

Adaptive Markov Random Fields for Example-Based Super-resolution of Faces

NASA Astrophysics Data System (ADS)

Stephenson, Todd A.; Chen, Tsuhan

2006-12-01

Image enhancement of low-resolution images can be done through methods such as interpolation, super-resolution using multiple video frames, and example-based super-resolution. Example-based super-resolution, in particular, is suited to images that have a strong prior (for those frameworks that work on only a single image, it is more like image restoration than traditional, multiframe super-resolution). For example, hallucination and Markov random field (MRF) methods use examples drawn from the same domain as the image being enhanced to determine what the missing high-frequency information is likely to be. We propose to use even stronger prior information by extending MRF-based super-resolution to use adaptive observation and transition functions, that is, to make these functions region-dependent. We show with face images how we can adapt the modeling for each image patch so as to improve the resolution.

Single image super-resolution via an iterative reproducing kernel Hilbert space method.

PubMed

Deng, Liang-Jian; Guo, Weihong; Huang, Ting-Zhu

2016-11-01

Image super-resolution, a process to enhance image resolution, has important applications in satellite imaging, high definition television, medical imaging, etc. Many existing approaches use multiple low-resolution images to recover one high-resolution image. In this paper, we present an iterative scheme to solve single image super-resolution problems. It recovers a high quality high-resolution image from solely one low-resolution image without using a training data set. We solve the problem from image intensity function estimation perspective and assume the image contains smooth and edge components. We model the smooth components of an image using a thin-plate reproducing kernel Hilbert space (RKHS) and the edges using approximated Heaviside functions. The proposed method is applied to image patches, aiming to reduce computation and storage. Visual and quantitative comparisons with some competitive approaches show the effectiveness of the proposed method.

Halo modelling in chameleon theories

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

Lombriser, Lucas; Koyama, Kazuya; Li, Baojiu, E-mail: lucas.lombriser@port.ac.uk, E-mail: kazuya.koyama@port.ac.uk, E-mail: baojiu.li@durham.ac.uk

2014-03-01

We analyse modelling techniques for the large-scale structure formed in scalar-tensor theories of constant Brans-Dicke parameter which match the concordance model background expansion history and produce a chameleon suppression of the gravitational modification in high-density regions. Thereby, we use a mass and environment dependent chameleon spherical collapse model, the Sheth-Tormen halo mass function and linear halo bias, the Navarro-Frenk-White halo density profile, and the halo model. Furthermore, using the spherical collapse model, we extrapolate a chameleon mass-concentration scaling relation from a ΛCDM prescription calibrated to N-body simulations. We also provide constraints on the model parameters to ensure viability on localmore » scales. We test our description of the halo mass function and nonlinear matter power spectrum against the respective observables extracted from large-volume and high-resolution N-body simulations in the limiting case of f(R) gravity, corresponding to a vanishing Brans-Dicke parameter. We find good agreement between the two; the halo model provides a good qualitative description of the shape of the relative enhancement of the f(R) matter power spectrum with respect to ΛCDM caused by the extra attractive gravitational force but fails to recover the correct amplitude. Introducing an effective linear power spectrum in the computation of the two-halo term to account for an underestimation of the chameleon suppression at intermediate scales in our approach, we accurately reproduce the measurements from the N-body simulations.« less

Cortical morphology of visual creativity.

PubMed

Gansler, David A; Moore, Dana W; Susmaras, Teresa M; Jerram, Matthew W; Sousa, Janelle; Heilman, Kenneth M

2011-07-01

The volume of cortical tissue devoted to a function often influences the quality of a person's ability to perform that function. Up to now only white matter correlates of creativity have been reported, and we wanted to learn if the creative visuospatial performance on the figural Torrance Test of Creative Thinking (TTCT) is associated with measurements of cerebral gray matter volume in the regions of the brain that are thought to be important in divergent reasoning and visuospatial processing. Eighteen healthy college educated men (mean age=40.78; 15 right-handers) were recruited (via advertisement) as participants. High-resolution MRI scans were acquired on a 1.5T MRI scanner. Voxel-based morphometry regression analyses of TTCT to cortical volume were restrained within the anatomic regions identified. One significant positive focus of association with TTCT emerged within the right parietal lobe gray matter (MNI coordinates: 44, -24, 63; 276 voxels). Based on theories of parietal lobe function and the requirements of the TTCT, the area observed may be related due to its dominant role in global aspects of attention and visuospatial processing including the capacity for manipulating spatial representations. Copyright © 2011 Elsevier Ltd. All rights reserved.

In-situ probing of coupled atomic restructuring and metallicity of oxide heterointerfaces induced by polar adsorbates

NASA Astrophysics Data System (ADS)

Ryu, S.; Zhou, H.; Paudel, T. R.; Irwin, J.; Podkaminer, J. P.; Bark, C. W.; Lee, D.; Kim, T. H.; Fong, D. D.; Rzchowski, M. S.; Tsymbal, E. Y.; Eom, C. B.

2017-10-01

Microscopic understanding of the surface-controlled conductivity of the two dimensional electron gas at complex oxide interfaces is crucial for developing functional interfaces. We observe conductivity and structural modification using in-situ synchrotron surface x-ray diffraction as the surface of a model LaAlO3/SrTiO3 (001) heterostructure is changed by polar adsorbates. We find that polar adsorbate-induced interfacial metallicity reduces polar distortions in the LaAlO3 layer. First-principles density functional theory calculations show that surface dipoles introduced by polar adsorbates lead to additional charge transfer and the reduction of polar displacements in the LaAlO3 layer, consistent with the experimental observations. Our study supports that internal structural deformations controlling functionalities can be driven without the application of direct electrical or thermal bias and offers a route to tuning interfacial properties. These results also highlight the important role of in-situ x-ray scattering with atomic resolution in capturing and exploring structural distortions and charge density changes caused by external perturbations such as chemical adsorption, redox reaction, and generation and/or annihilation of surface defects.

Electrostatic doping as a source for robust ferromagnetism at the interface between antiferromagnetic cobalt oxides

PubMed Central

Li, Zi-An; Fontaíña-Troitiño, N.; Kovács, A.; Liébana-Viñas, S.; Spasova, M.; Dunin-Borkowski, R. E.; Müller, M.; Doennig, D.; Pentcheva, R.; Farle, M.; Salgueiriño, V.

2015-01-01

Polar oxide interfaces are an important focus of research due to their novel functionality which is not available in the bulk constituents. So far, research has focused mainly on heterointerfaces derived from the perovskite structure. It is important to extend our understanding of electronic reconstruction phenomena to a broader class of materials and structure types. Here we report from high-resolution transmission electron microscopy and quantitative magnetometry a robust – above room temperature (Curie temperature TC ≫ 300 K) – environmentally stable- ferromagnetically coupled interface layer between the antiferromagnetic rocksalt CoO core and a 2–4 nm thick antiferromagnetic spinel Co3O4 surface layer in octahedron-shaped nanocrystals. Density functional theory calculations with an on-site Coulomb repulsion parameter identify the origin of the experimentally observed ferromagnetic phase as a charge transfer process (partial reduction) of Co3+ to Co2+ at the CoO/Co3O4 interface, with Co2+ being in the low spin state, unlike the high spin state of its counterpart in CoO. This finding may serve as a guideline for designing new functional nanomagnets based on oxidation resistant antiferromagnetic transition metal oxides. PMID:25613569

Electrostatic doping as a source for robust ferromagnetism at the interface between antiferromagnetic cobalt oxides.

PubMed

Li, Zi-An; Fontaíña-Troitiño, N; Kovács, A; Liébana-Viñas, S; Spasova, M; Dunin-Borkowski, R E; Müller, M; Doennig, D; Pentcheva, R; Farle, M; Salgueiriño, V

2015-01-23

Polar oxide interfaces are an important focus of research due to their novel functionality which is not available in the bulk constituents. So far, research has focused mainly on heterointerfaces derived from the perovskite structure. It is important to extend our understanding of electronic reconstruction phenomena to a broader class of materials and structure types. Here we report from high-resolution transmission electron microscopy and quantitative magnetometry a robust – above room temperature (Curie temperature TC ≫ 300 K) – environmentally stable- ferromagnetically coupled interface layer between the antiferromagnetic rocksalt CoO core and a 2-4 nm thick antiferromagnetic spinel Co3O4 surface layer in octahedron-shaped nanocrystals. Density functional theory calculations with an on-site Coulomb repulsion parameter identify the origin of the experimentally observed ferromagnetic phase as a charge transfer process (partial reduction) of Co(3+) to Co(2+) at the CoO/Co3O4 interface, with Co(2+) being in the low spin state, unlike the high spin state of its counterpart in CoO. This finding may serve as a guideline for designing new functional nanomagnets based on oxidation resistant antiferromagnetic transition metal oxides.

In-situ probing of coupled atomic restructuring and metallicity of oxide heterointerfaces induced by polar adsorbates

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

Ryu, S.; Zhou, H.; Paudel, T. R.

Microscopic understanding of the surface-controlled conductivity of the two dimensional electron gas at complex oxide interfaces is crucial for developing functional interfaces. We observe conductivity and structural modification using in-situ synchrotron surface x-ray diffraction as the surface of a model LaAlO3/SrTiO3 (001) heterostructure is changed by polar adsorbates. We find that polar adsorbate-induced interfacial metallicity reduces polar distortions in the LaAlO3 layer. First-principles density functional theory calculations show that surface dipoles introduced by polar adsorbates lead to additional charge transfer and the reduction of polar displacements in the LaAlO3 layer, consistent with the experimental observations. Our study supports that internalmore » structural deformations controlling functionalities can be driven without the application of direct electrical or thermal bias and offers a route to tuning interfacial properties. These results also highlight the important role of in-situ x-ray scattering with atomic resolution in capturing and exploring structural distortions and charge density changes caused by external perturbations such as chemical adsorption, redox reaction, and generation and/or annihilation of surface defects.« less

Consistency problems associated to the improvement of precession-nutation theories

NASA Astrophysics Data System (ADS)

Ferrandiz, J. M.; Escapa, A.; Baenas, T.; Getino, J.; Navarro, J. F.; Belda, S.

2014-12-01

The complexity of the modelling of the rotational motion of the Earth in space has produced that no single theory has been adopted to describe it in full. Hence, it is customary using at least a theory for precession and another one for nutation. The classic approach proceeds by deriving some of the fundamentals parameters from the precession theory at hand, like, e.g. the dynamical ellipticity H, and then using that valuesin the nutation theory. The former IAU1976 precession and IAU1980 nutation theories followed that scheme. Along with the improvement of the accuracy of the determination of EOP (Earth orientation parameters), IAU1980 was superseded by IAU2000, based on the application of the MHB2000 (Mathews et al 2002) transfer function to the previous rigid earth analytical theory REN2000 (Souchay et al 1999). The latter was derived while the precession model IAU1976 was still in force therefore it used the corresponding values for some of the fundamental parameters, as the precession rate, associated to the dynamical ellipticity, and the obliquity of the ecliptic at the reference epoch. The new precession model P03 was adopted as IAU2006. That change introduced some inconsistency since P03 used different values for some of the fundamental parameters that MHB2000 inherited from REN2000. Besides, the derivation of the basic earth parameters of MHB2000 itself comprised a fitted variation of the dynamical ellipticity adopted in the background rigid theory. Due to the strict requirements of accuracy of the present and coming times, the magnitude of the inconsistencies originated by this two-fold approach is no longer negligible as earlier. Some corrections have been proposed by Capitaine et al (2005) and Escapa et al (2014) in order to reach a better level of consistency between precession and nutation theories and parameters. In this presentation we revisit the problem taking into account some of the advances in precession theory not accounted for yet, stemming from the non-rigid nature of the Earth. Special attention is paid to the assessment of the level of consistency between the current IAU precession and nutation models and its impact on the adopted reference values. We suggest potential corrections and possibilities to incorporate theoretical advances and improve accuracy while being compliant with IAU resolutions.

A Comparative Study of Probability Collectives Based Multi-agent Systems and Genetic Algorithms

NASA Technical Reports Server (NTRS)

Huang, Chien-Feng; Wolpert, David H.; Bieniawski, Stefan; Strauss, Charles E. M.

2005-01-01

We compare Genetic Algorithms (GA's) with Probability Collectives (PC), a new framework for distributed optimization and control. In contrast to GA's, PC-based methods do not update populations of solutions. Instead they update an explicitly parameterized probability distribution p over the space of solutions. That updating of p arises as the optimization of a functional of p. The functional is chosen so that any p that optimizes it should be p peaked about good solutions. The PC approach works in both continuous and discrete problems. It does not suffer from the resolution limitation of the finite bit length encoding of parameters into GA alleles. It also has deep connections with both game theory and statistical physics. We review the PC approach using its motivation as the information theoretic formulation of bounded rationality for multi-agent systems. It is then compared with GA's on a diverse set of problems. To handle high dimensional surfaces, in the PC method investigated here p is restricted to a product distribution. Each distribution in that product is controlled by a separate agent. The test functions were selected for their difficulty using either traditional gradient descent or genetic algorithms. On those functions the PC-based approach significantly outperforms traditional GA's in both rate of descent, trapping in false minima, and long term optimization.

Equivalence of several descriptions for 6d SCFT

NASA Astrophysics Data System (ADS)

Hayashi, Hirotaka; Kim, Sung-Soo; Lee, Kimyeong; Yagi, Futoshi

2017-01-01

We show that the three different looking BPS partition functions, namely the elliptic genus of the 6d N=(1, 0) Sp(1) gauge theory with 10 flavors and a tensor multiplet, the Nekrasov partition function of the 5d N=1 Sp(2) gauge theory with 10 flavors, and the Nekrasov partition function of the 5d N=1 SU(3) gauge theory with 10 flavors, are all equal to each other under specific maps among gauge theory parameters. This result strongly suggests that the three gauge theories have an identical UV fixed point. Type IIB 5-brane web diagrams play an essential role to compute the SU(3) Nekrasov partition function as well as establishing the maps.

Preparing transition-metal clusters in known structural forms: the mass-analyzed threshold ionization spectrum of V3.

PubMed

Ford, Mark S; Mackenzie, Stuart R

2005-08-22

The first results are presented of a new experiment designed both to generate and characterize spectroscopically individual isomers of transition-metal cluster cations. As a proof of concept the one-photon mass-analyzed threshold ionization (MATI) spectrum of V3 has been recorded in the region of 44,000-45,000 cm-1. This study extends the range of a previous zero-kinetic-energy (ZEKE) photoelectron study of Yang et al. [Chem. Phys. Lett. 231, 177 (1994)] with which the current results are compared. The MATI spectra reported here exhibit surprisingly high resolution (0.2 cm-1) for this technique despite the use of large discrimination and extraction fields. Analysis of the rotational profile of the origin band allows assignment of the V3 ground state as and the V3+ ground state as , both with D3h geometry, in agreement with the density-functional theory study of the V3 ZEKE spectrum by Calaminici et al. [J. Chem. Phys. 114, 4036 (2001)]. There is also some evidence in the spectrum of transitions to the low-lying excited state of the ion. The vibrational structure observed in the MATI spectrum is, however, significantly different to and less extensive than that predicted in the density-functional theory study. Possible reasons for the discrepancies are discussed and an alternative assignment is proposed which results in revised values for the vibrational wave numbers of both the neutral and ionic states. These studies demonstrate the efficient generation of cluster ions in known structural (isomeric) forms and pave the way for the study of cluster reactivity as a function of geometrical structure.

The necessity of feedback physics in setting the peak of the initial mass function

NASA Astrophysics Data System (ADS)

Guszejnov, Dávid; Krumholz, Mark R.; Hopkins, Philip F.

2016-05-01

A popular theory of star formation is gravito-turbulent fragmentation, in which self-gravitating structures are created by turbulence-driven density fluctuations. Simple theories of isothermal fragmentation successfully reproduce the core mass function (CMF) which has a very similar shape to the initial mass function (IMF) of stars. However, numerical simulations of isothermal turbulent fragmentation thus far have not succeeded in identifying a fragment mass scale that is independent of the simulation resolution. Moreover, the fluid equations for magnetized, self-gravitating, isothermal turbulence are scale-free, and do not predict any characteristic mass. In this paper we show that, although an isothermal self-gravitating flow does produce a CMF with a mass scale imposed by the initial conditions, this scale changes as the parent cloud evolves. In addition, the cores that form undergo further fragmentation and after sufficient time forget about their initial conditions, yielding a scale-free pure power-law distribution dN/dM ∝ M-2 for the stellar IMF. We show that this problem can be alleviated by introducing additional physics that provides a termination scale for the cascade. Our candidate for such physics is a simple model for stellar radiation feedback. Radiative heating, powered by accretion on to forming stars, arrests the fragmentation cascade and imposes a characteristic mass scale that is nearly independent of the time-evolution or initial conditions in the star-forming cloud, and that agrees well with the peak of the observed IMF. In contrast, models that introduce a stiff equation of state for denser clouds but that do not explicitly include the effects of feedback do not yield an invariant IMF.

Exact Path Integral for 3D Quantum Gravity.

PubMed

Iizuka, Norihiro; Tanaka, Akinori; Terashima, Seiji

2015-10-16

Three-dimensional Euclidean pure gravity with a negative cosmological constant can be formulated in terms of the Chern-Simons theory, classically. This theory can be written in a supersymmetric way by introducing auxiliary gauginos and scalars. We calculate the exact partition function of this Chern-Simons theory by using the localization technique. Thus, we obtain the quantum gravity partition function, assuming that it can be obtained nonperturbatively by summing over partition functions of the Chern-Simons theory on topologically different manifolds. The resultant partition function is modular invariant, and, in the case in which the central charge is expected to be 24, it is the J function, predicted by Witten.

Self-Interaction Error in Density Functional Theory: An Appraisal.

PubMed

Bao, Junwei Lucas; Gagliardi, Laura; Truhlar, Donald G

2018-05-03

Self-interaction error (SIE) is considered to be one of the major sources of error in most approximate exchange-correlation functionals for Kohn-Sham density-functional theory (KS-DFT), and it is large with all local exchange-correlation functionals and with some hybrid functionals. In this work, we consider systems conventionally considered to be dominated by SIE. For these systems, we demonstrate that by using multiconfiguration pair-density functional theory (MC-PDFT), the error of a translated local density-functional approximation is significantly reduced (by a factor of 3) when using an MCSCF density and on-top density, as compared to using KS-DFT with the parent functional; the error in MC-PDFT with local on-top functionals is even lower than the error in some popular KS-DFT hybrid functionals. Density-functional theory, either in MC-PDFT form with local on-top functionals or in KS-DFT form with some functionals having 50% or more nonlocal exchange, has smaller errors for SIE-prone systems than does CASSCF, which has no SIE.

Identification and discrimination of Spanish front vowels

NASA Astrophysics Data System (ADS)

Castellanos, Isabel; Lopez-Bascuas, Luis E.

2004-05-01

The idea that vowels are perceived less categorically than consonants is widely accepted. Ades [Psychol. Rev. 84, 524-530 (1977)] tried to explain this fact on the basis of the Durlach and Braida [J. Acoust. Soc. Am. 46, 372-383 (1969)] theory of intensity resolution. Since vowels seem to cover a broader perceptual range, context-coding noise for vowels should be greater than for consonants leading to a less categorical performance on the vocalic segments. However, relatively recent work by Macmillan et al. [J. Acoust. Soc. Am. 84, 1262-1280 (1988)] has cast doubt on the assumption of different perceptual ranges for vowels and consonants even though context variance is acknowledged to be greater for the former. A possibility is that context variance increases as number of long-term phonemic categories also increases. To test this hypothesis we focused on Spanish as the target language. Spanish has less vowel categories than English and the implication is that Spanish vowels will be more categorically perceived. Identification and discrimination experiments were conducted on a synthetic /i/-/e/ continuum and the obtained functions were studied to assess whether Spanish vowels are more categorically perceived than English vowels. The results are discussed in the context of different theories of speech perception.

High-resolution detection of Brownian motion for quantitative optical tweezers experiments.

PubMed

Grimm, Matthias; Franosch, Thomas; Jeney, Sylvia

2012-08-01

We have developed an in situ method to calibrate optical tweezers experiments and simultaneously measure the size of the trapped particle or the viscosity of the surrounding fluid. The positional fluctuations of the trapped particle are recorded with a high-bandwidth photodetector. We compute the mean-square displacement, as well as the velocity autocorrelation function of the sphere, and compare it to the theory of Brownian motion including hydrodynamic memory effects. A careful measurement and analysis of the time scales characterizing the dynamics of the harmonically bound sphere fluctuating in a viscous medium directly yields all relevant parameters. Finally, we test the method for different optical trap strengths, with different bead sizes and in different fluids, and we find excellent agreement with the values provided by the manufacturers. The proposed approach overcomes the most commonly encountered limitations in precision when analyzing the power spectrum of position fluctuations in the region around the corner frequency. These low frequencies are usually prone to errors due to drift, limitations in the detection, and trap linearity as well as short acquisition times resulting in poor statistics. Furthermore, the strategy can be generalized to Brownian motion in more complex environments, provided the adequate theories are available.

Electronic Structure and Bonding in Complex Biomolecule

NASA Astrophysics Data System (ADS)

Ouyang, Lizhi

2005-03-01

For over a century vitamin B12 and its enzyme cofactor derivates have persistently attracted research efforts for their vital biological role, unique Co-C bonding, rich red-ox chemistry, and recently their candidacies as drug delivery vehicles etc. However, our understanding of this complex metalorganic molecule's efficient enzyme activated catalytic power is still controversial. We have for the first time calculated the electronic structure, Mulliken effective charge and bonding of a whole Vitamin B12 molecule without any structural simplification by first- principles approaches based on density functional theory using structures determined by high resolution X-ray diffraction. A partial density of states analysis shows excellent agreement with X-ray absorption data and has been used successfully to interpret measured optical absorption spectra. Mulliken bonding analysis of B12 and its derivatives reveal noticeable correlations between the two axial ligands which could be exploited by the enzyme to control the catalytic process. Our calculated X-ray near edge structure of B12 and its derivates using Slater's transition state theory are also in good agreement with experiments. The same approach has been applied to other B12 derivatives, ferrocene peptides, and recently DNA molecules.

Nuclear quadrupole moment-induced Cotton-Mouton effect in molecules

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

Fu, Li-juan, E-mail: lijuan.fu@oulu.fi, E-mail: juha.vaara@iki.fi; Vaara, Juha, E-mail: lijuan.fu@oulu.fi, E-mail: juha.vaara@iki.fi

Nuclear magneto-optic effects could make important contributions to novel, high-sensitivity, and high-resolution spectroscopic and imaging methods that provide nuclear site-specific structural and dynamic information on molecular and materials systems. Here we present a first-principles electronic structure formulation of nuclear quadrupole moment-induced Cotton-Mouton effect in terms of response theory, as well as ab initio and density-functional theory calculations of this phenomenon for a series of molecular liquids: H{sub 2}O, CH{sub 3}NO{sub 2}, CH{sub 3}CH{sub 2}OH, C{sub 6}H{sub 6}, C{sub 6}H{sub 12} (cyclohexane), HI, XeF{sub 2}, WF{sub 5}Cl, and Pt(C{sub 2}dtp){sub 2}. The roles of basis-set convergence, electron correlation, and relativistic effectsmore » are discussed. The estimated order of magnitude of the overall ellipticities induced to linearly polarized light is 10{sup −3}–10{sup −7} rad/(M cm) for fully spin polarized nuclei. The cases with the largest presently obtained ellipticities should be detectable with modern instrumentation in the Voigt magneto-optic setup, particularly for the heavy nuclei.« less

CO tip functionalization in subatomic resolution atomic force microscopy

NASA Astrophysics Data System (ADS)

Kim, Minjung; Chelikowsky, James R.

2015-10-01

Noncontact atomic force microscopy (nc-AFM) employing a CO-functionalized tip displays dramatically enhanced resolution wherein covalent bonds of polycyclic aromatic hydrocarbon can be imaged. Employing real-space pseudopotential first-principles calculations, we examine the role of CO in functionalizing the nc-AFM tip. Our calculations allow us to simulate full AFM images and ascertain the enhancement mechanism of the CO molecule. We consider two approaches: one with an explicit inclusion of the CO molecule and one without. By comparing our simulations to existing experimental images, we ascribe the enhanced resolution of the CO functionalized tip to the special orbital characteristics of the CO molecule.

CO tip functionalization in subatomic resolution atomic force microscopy

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

Kim, Minjung; Chelikowsky, James R.

2015-10-19

Noncontact atomic force microscopy (nc-AFM) employing a CO-functionalized tip displays dramatically enhanced resolution wherein covalent bonds of polycyclic aromatic hydrocarbon can be imaged. Employing real-space pseudopotential first-principles calculations, we examine the role of CO in functionalizing the nc-AFM tip. Our calculations allow us to simulate full AFM images and ascertain the enhancement mechanism of the CO molecule. We consider two approaches: one with an explicit inclusion of the CO molecule and one without. By comparing our simulations to existing experimental images, we ascribe the enhanced resolution of the CO functionalized tip to the special orbital characteristics of the CO molecule.

Fundamental limits of reconstruction-based superresolution algorithms under local translation.

PubMed

Lin, Zhouchen; Shum, Heung-Yeung

2004-01-01

Superresolution is a technique that can produce images of a higher resolution than that of the originally captured ones. Nevertheless, improvement in resolution using such a technique is very limited in practice. This makes it significant to study the problem: "Do fundamental limits exist for superresolution?" In this paper, we focus on a major class of superresolution algorithms, called the reconstruction-based algorithms, which compute high-resolution images by simulating the image formation process. Assuming local translation among low-resolution images, this paper is the first attempt to determine the explicit limits of reconstruction-based algorithms, under both real and synthetic conditions. Based on the perturbation theory of linear systems, we obtain the superresolution limits from the conditioning analysis of the coefficient matrix. Moreover, we determine the number of low-resolution images that are sufficient to achieve the limit. Both real and synthetic experiments are carried out to verify our analysis.

Superresolution SAR Imaging Algorithm Based on Mvm and Weighted Norm Extrapolation

NASA Astrophysics Data System (ADS)

Zhang, P.; Chen, Q.; Li, Z.; Tang, Z.; Liu, J.; Zhao, L.

2013-08-01

In this paper, we present an extrapolation approach, which uses minimum weighted norm constraint and minimum variance spectrum estimation, for improving synthetic aperture radar (SAR) resolution. Minimum variance method is a robust high resolution method to estimate spectrum. Based on the theory of SAR imaging, the signal model of SAR imagery is analyzed to be feasible for using data extrapolation methods to improve the resolution of SAR image. The method is used to extrapolate the efficient bandwidth in phase history field and better results are obtained compared with adaptive weighted norm extrapolation (AWNE) method and traditional imaging method using simulated data and actual measured data.

Resolution of psychosocial crises associated with flying in space

NASA Astrophysics Data System (ADS)

Suedfeld, Peter; Brcic, Jelena

2011-07-01

Erikson (1959) proposed a theoretical basis for healthy psychosocial development. His theory posits eight critical conflict situations throughout one's lifetime, each of which can result in a favorable or unfavorable resolution. Autobiographies, memoirs, interviews, personal diaries, and oral histories of 97 international astronauts were content analyzed to assess reported resolutions of Erikson's psychosocial crises, regardless of chronological sequence. We made comparisons across flight phases (before, during, and after), gender, nationality of home space agency, and flight duration. Astronauts reported more favorable than unfavorable outcomes across flight phases and demographic variables. Differences across demographic variables and flight phases, as well as the changes as a result of the flight are discussed.